1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide

C21H22ClN3O — CID 8839325

IUPAC1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCCc1ccccc1NC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C21H22ClN3O/c1-4-16-9-6-8-12-19(16)23-21(26)20-14(2)24-25(15(20)3)13-17-10-5-7-11-18(17)22/h5-12H,4,13H2,1-3H3,(H,23,26)
InChIKeyZHNIDYOJEBPEEX-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.02
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 8839325) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID8839325
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCCc1ccccc1NC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C21H22ClN3O/c1-4-16-9-6-8-12-19(16)23-21(26)20-14(2)24-25(15(20)3)13-17-10-5-7-11-18(17)22/h5-12H,4,13H2,1-3H3,(H,23,26)
InChIKeyZHNIDYOJEBPEEX-UHFFFAOYSA-N
XLogP5.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
CID 8713967
[2-(2-ethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 30388263
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 2121968
5-chloro-1-[(2-chlorophenyl)methyl]-N-[2-[(dimethylamino)methyl]phenyl]-3-methylpyrazole-4-carboxamide
CID 38438701
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
5-chloro-1-[(2-chlorophenyl)methyl]-N-(2,3-dimethylphenyl)-3-methylpyrazole-4-carboxamide
CID 29200021
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931
(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119243799
1-[(2-chlorophenyl)methyl]-N-(3-hydroxypropyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798305
N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
CID 2550604

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide (CID 8839325) is 1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide is CCc1ccccc1NC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is ZHNIDYOJEBPEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-4-16-9-6-8-12-19(16)23-21(26)20-14(2)24-25(15(20)3)13-17-10-5-7-11-18(17)22/h5-12H,4,13H2,1-3H3,(H,23,26).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 367.88 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 8839325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).