5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide

C21H21ClN4O3 — CID 40567652

IUPAC5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)[C@H](NC(=O)c2c(C)nn(C)c2Cl)c2ccccc2)cc1
InChIInChI=1S/C21H21ClN4O3/c1-13-17(19(22)26(2)25-13)20(27)24-18(14-7-5-4-6-8-14)21(28)23-15-9-11-16(29-3)12-10-15/h4-12,18H,1-3H3,(H,23,28)(H,24,27)/t18-/m1/s1
InChIKeyIOFHVZACDZMCFH-GOSISDBHSA-N
MW412.88 g/mol
LogP3.50
Rot. Bonds6

About 5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide

5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 40567652) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID40567652
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)[C@H](NC(=O)c2c(C)nn(C)c2Cl)c2ccccc2)cc1
InChIInChI=1S/C21H21ClN4O3/c1-13-17(19(22)26(2)25-13)20(27)24-18(14-7-5-4-6-8-14)21(28)23-15-9-11-16(29-3)12-10-15/h4-12,18H,1-3H3,(H,23,28)(H,24,27)/t18-/m1/s1
InChIKeyIOFHVZACDZMCFH-GOSISDBHSA-N
XLogP3.50
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide with MolForge

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Related Compounds

methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate
CID 40567651
5-chloro-N-(4-methoxyphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 47137680
5-chloro-N-[(1R)-2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 1482897
N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55726532
(2R)-2-[2-(4-methoxybenzoyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 2437719
5-chloro-N-methoxy-1,3-dimethylpyrazole-4-carboxamide
CID 47143740
N-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]benzamide
CID 15658553
2-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]-N,2-diphenylacetamide
CID 55911891
1-benzhydryl-3-(4-methoxyphenyl)urea
CID 11602403
1-benzyl-N-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9042189
5-chloro-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 33254001
(2R,3S)-2,3-dihydroxy-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 11087415

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide (CID 40567652) is 5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide is COc1ccc(NC(=O)[C@H](NC(=O)c2c(C)nn(C)c2Cl)c2ccccc2)cc1.
What is the InChIKey of 5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is IOFHVZACDZMCFH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-13-17(19(22)26(2)25-13)20(27)24-18(14-7-5-4-6-8-14)21(28)23-15-9-11-16(29-3)12-10-15/h4-12,18H,1-3H3,(H,23,28)(H,24,27)/t18-/m1/s1.
What are the key properties of 5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide?
5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 40567652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).