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

C21H19ClN4O2 — CID 26312504

IUPAC1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1ccc(OCC#N)cc1
InChIInChI=1S/C21H19ClN4O2/c1-14-20(15(2)26(25-14)13-16-5-3-4-6-19(16)22)21(27)24-17-7-9-18(10-8-17)28-12-11-23/h3-10H,12-13H2,1-2H3,(H,24,27)
InChIKeyKNOGFLLBOZAYIF-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.36
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 26312504) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID26312504
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1ccc(OCC#N)cc1
InChIInChI=1S/C21H19ClN4O2/c1-14-20(15(2)26(25-14)13-16-5-3-4-6-19(16)22)21(27)24-17-7-9-18(10-8-17)28-12-11-23/h3-10H,12-13H2,1-2H3,(H,24,27)
InChIKeyKNOGFLLBOZAYIF-UHFFFAOYSA-N
XLogP4.36
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
CID 8713967
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
1-benzyl-N-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9042189
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(3-nitrophenyl)pyrazole-4-carboxamide
CID 29200340
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(2-chlorophenyl)methyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 26521113
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 2121968
5-chloro-1-[(2-chlorophenyl)methyl]-N-(6-methoxy-3-pyridinyl)-3-methylpyrazole-4-carboxamide
CID 35806096
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide
CID 34450856
methyl (E)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]but-2-enoate
CID 146099624

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide (CID 26312504) is 1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1ccc(OCC#N)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is KNOGFLLBOZAYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-14-20(15(2)26(25-14)13-16-5-3-4-6-19(16)22)21(27)24-17-7-9-18(10-8-17)28-12-11-23/h3-10H,12-13H2,1-2H3,(H,24,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 394.86 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 26312504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).