1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide

C27H25ClN4O2 — CID 55780324

IUPAC1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H25ClN4O2/c1-3-25(33)29-22-14-9-18(2)24(15-22)30-27(34)23-17-32(16-19-7-5-4-6-8-19)31-26(23)20-10-12-21(28)13-11-20/h4-15,17H,3,16H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyGIYLXZBREMUKJK-UHFFFAOYSA-N
MW472.98 g/mol
LogP6.16
Rot. Bonds7

About 1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide

1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide (PubChem CID 55780324) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide
PubChem CID55780324
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H25ClN4O2/c1-3-25(33)29-22-14-9-18(2)24(15-22)30-27(34)23-17-32(16-19-7-5-4-6-8-19)31-26(23)20-10-12-21(28)13-11-20/h4-15,17H,3,16H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyGIYLXZBREMUKJK-UHFFFAOYSA-N
XLogP6.16
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate
CID 18288690
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1-benzyl-3-(4-chlorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazole-4-carboxamide
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1-benzyl-3-(4-chlorophenyl)-N-ethylpyrazole-4-carboxamide
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CID 55784789
1-benzyl-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)pyrazole-4-carboxamide
CID 43025551
N-(3-acetamido-4-fluorophenyl)-1-benzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
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CID 154851175
1-benzyl-N-[4-fluoro-3-[(1R)-1-hydroxyethyl]phenyl]-3-(4-methoxyphenyl)pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide (CID 55780324) is 1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide is CCC(=O)Nc1ccc(C)c(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide?
The InChIKey is GIYLXZBREMUKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-3-25(33)29-22-14-9-18(2)24(15-22)30-27(34)23-17-32(16-19-7-5-4-6-8-19)31-26(23)20-10-12-21(28)13-11-20/h4-15,17H,3,16H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide?
1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide has a molecular weight of 472.98 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55780324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).