1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide

C27H31ClN4O2 — CID 46477065

IUPAC1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCC(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H31ClN4O2/c1-27(2,3)26(34)31-15-13-22(14-16-31)29-25(33)23-18-32(17-19-7-5-4-6-8-19)30-24(23)20-9-11-21(28)12-10-20/h4-12,18,22H,13-17H2,1-3H3,(H,29,33)
InChIKeySGIVCWKOVPGYFV-UHFFFAOYSA-N
MW479.02 g/mol
LogP5.02
Rot. Bonds5

About 1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide

1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 46477065) has the molecular formula C27H31ClN4O2 and a molecular weight of 479.02 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID46477065
Molecular FormulaC27H31ClN4O2
Molecular Weight479.02 g/mol
Exact Mass478.21
IUPAC Name1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCC(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H31ClN4O2/c1-27(2,3)26(34)31-15-13-22(14-16-31)29-25(33)23-18-32(17-19-7-5-4-6-8-19)30-24(23)20-9-11-21(28)12-10-20/h4-12,18,22H,13-17H2,1-3H3,(H,29,33)
InChIKeySGIVCWKOVPGYFV-UHFFFAOYSA-N
XLogP5.02
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide
CID 134008263
1-benzyl-3-(4-chlorophenyl)-N-ethylpyrazole-4-carboxamide
CID 56827699
1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 51180334
1-benzyl-N-cyclopropyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 9461304
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 24610629
1-benzyl-3-(4-methoxyphenyl)-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119449675
1-benzyl-3-(4-methylphenyl)-N-[(3R)-6-oxopiperidin-3-yl]pyrazole-4-carboxamide
CID 95689853
1-benzyl-3-(4-methoxyphenyl)-N-piperidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119424422
1-benzyl-3-(4-chlorophenyl)-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-4-carboxamide
CID 35239031
5-chloro-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methoxybenzamide
CID 108552297
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 18121105
1-benzyl-N-cyclohexyl-3-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 9041373

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 46477065) is 1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide is CC(C)(C)C(=O)N1CCC(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is SGIVCWKOVPGYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2/c1-27(2,3)26(34)31-15-13-22(14-16-31)29-25(33)23-18-32(17-19-7-5-4-6-8-19)30-24(23)20-9-11-21(28)12-10-20/h4-12,18,22H,13-17H2,1-3H3,(H,29,33).
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide?
1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 479.02 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 46477065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).