2-Pyrazoline, 1-isopropyl-3,4-dimethyl-

Details

• Internal ID: c3b0c510-060a-4c22-9bf4-27f81c6274b7
• Taxonomy: Organoheterocyclic compounds > Azolines > Pyrazolines
• IUPAC Name: 4,5-dimethyl-2-propan-2-yl-3,4-dihydropyrazole
• SMILES (Canonical): CC1CN(N=C1C)C(C)C
• SMILES (Isomeric): CC1CN(N=C1C)C(C)C
• InChI: InChI=1S/C8H16N2/c1-6(2)10-5-7(3)8(4)9-10/h6-7H,5H2,1-4H3
• InChI Key: FLFFDGXRTTZWSA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆N₂
• Molecular Weight: 140.23 g/mol
• Exact Mass: 140.131348519 g/mol
• Topological Polar Surface Area (TPSA): 15.60 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 1-Isopropyl-3,4-dimethyl-2-pyrazoline
• 17911-98-7
• 4,5-dimethyl-2-propan-2-yl-3,4-dihydropyrazole
• DTXSID60342271
• FLFFDGXRTTZWSA-UHFFFAOYSA-N
• 3,4-Dimethyl-1-isopropyl-.DELTA.[2]-pyrazoline
• 1-Isopropyl-3,4-dimethyl-4,5-dihydro-1H-pyrazole #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9718	97.18%
Caco-2	+	0.5355	53.55%
Blood Brain Barrier	+	0.9570	95.70%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5996	59.96%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9742	97.42%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9045	90.45%
P-glycoprotein inhibitior	-	0.9721	97.21%
P-glycoprotein substrate	-	0.9044	90.44%
CYP3A4 substrate	-	0.6282	62.82%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8145	81.45%
CYP3A4 inhibition	-	0.9413	94.13%
CYP2C9 inhibition	-	0.8862	88.62%
CYP2C19 inhibition	-	0.7959	79.59%
CYP2D6 inhibition	-	0.8961	89.61%
CYP1A2 inhibition	-	0.7250	72.50%
CYP2C8 inhibition	-	0.9923	99.23%
CYP inhibitory promiscuity	-	0.9753	97.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.4724	47.24%
Eye corrosion	-	0.8463	84.63%
Eye irritation	+	0.9921	99.21%
Skin irritation	-	0.5776	57.76%
Skin corrosion	-	0.6814	68.14%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5529	55.29%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.6359	63.59%
skin sensitisation	-	0.7712	77.12%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7424	74.24%
Acute Oral Toxicity (c)	III	0.5728	57.28%
Estrogen receptor binding	-	0.9223	92.23%
Androgen receptor binding	-	0.7621	76.21%
Thyroid receptor binding	-	0.8170	81.70%
Glucocorticoid receptor binding	-	0.9335	93.35%
Aromatase binding	-	0.8264	82.64%
PPAR gamma	-	0.9146	91.46%
Honey bee toxicity	-	0.9668	96.68%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.7643	76.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.55%	96.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.91%	94.78%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.51%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.27%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.27%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.38%	93.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.02%	85.14%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.93%	98.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.41%	96.47%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.01%	93.65%

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 580360
• NPASS: NPC207920