cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate

C20H17N3O2 — CID 7465547

IUPACcyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC#N)c(C)c1
InChIInChI=1S/C20H17N3O2/c1-14-8-9-17(15(2)12-14)19-18(20(24)25-11-10-21)13-23(22-19)16-6-4-3-5-7-16/h3-9,12-13H,11H2,1-2H3
InChIKeyUORJTHXLCGFXHY-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.84
Rot. Bonds4

About cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate

cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 7465547) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID7465547
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Namecyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC#N)c(C)c1
InChIInChI=1S/C20H17N3O2/c1-14-8-9-17(15(2)12-14)19-18(20(24)25-11-10-21)13-23(22-19)16-6-4-3-5-7-16/h3-9,12-13H,11H2,1-2H3
InChIKeyUORJTHXLCGFXHY-UHFFFAOYSA-N
XLogP3.84
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7684964
N-(2-amino-2-methylpropyl)-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119629823
cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2579298
3-(2,4-dimethylphenyl)-N-(2-methoxyethyl)-1-phenylpyrazole-4-carboxamide
CID 29198559
N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide
CID 60558022
3-(2,4-dimethylphenyl)-N',1-diphenylpyrazole-4-carbohydrazide
CID 78774712
methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate
CID 33234625
3-(2,4-dimethylphenyl)-N-(1-hydroxybutan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 112772009
1-[3-(2,4-dimethylphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine
CID 31738776
3-(2,4-dimethylphenyl)-N'-(furan-2-carbonyl)-1-phenylpyrazole-4-carbohydrazide
CID 9366857
(5-methyl-1,2-oxazol-3-yl)methyl 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8955375
[3-(2,4-dimethylphenyl)-1-phenylpyrazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563312

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate (CID 7465547) is cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC#N)c(C)c1.
What is the InChIKey of cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is UORJTHXLCGFXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-14-8-9-17(15(2)12-14)19-18(20(24)25-11-10-21)13-23(22-19)16-6-4-3-5-7-16/h3-9,12-13H,11H2,1-2H3.
What are the key properties of cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate?
cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7465547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).