4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C16H17ClN2O2 — CID 867015

IUPAC4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C16H17ClN2O2/c1-9-14(11(3)20)10(2)19-15(9)16(21)18-8-12-4-6-13(17)7-5-12/h4-7,19H,8H2,1-3H3,(H,18,21)
InChIKeyXBPMJXOMZZJYMA-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.42
Rot. Bonds4

About 4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 867015) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID867015
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C16H17ClN2O2/c1-9-14(11(3)20)10(2)19-15(9)16(21)18-8-12-4-6-13(17)7-5-12/h4-7,19H,8H2,1-3H3,(H,18,21)
InChIKeyXBPMJXOMZZJYMA-UHFFFAOYSA-N
XLogP3.42
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Pyrrole-2-carboxamide, 4-acetyl-N-benzyl-3,5-dimethyl-
CID 211019
4-acetyl-N-cyclohexyl-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 3241255
2-[2-(4-Chloro-phenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxo-acetamide
CID 11167242
N,N-Dibutyl-2-[2-(4-chloro-phenyl)-1H-indol-3-yl]-2-oxo-acetamide
CID 11223628
4-acetyl-N-(4-chlorophenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 775964
4-acetyl-N-(4-ethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 866993
4-(4-Chlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide
CID 1482334
4-acetyl-N-[(3-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2092104
4-acetyl-N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2125831
4-acetyl-N-(4-butan-2-ylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 4334620
4-acetyl-3-ethyl-5-methyl-N-[2-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 20858607
4-[2-(4-chlorophenyl)acetyl]-N-(3-pyridinylmethyl)-1H-pyrrole-2-carboxamide
CID 3618231

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 867015) is 4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(Cl)cc2)c1C.
What is the InChIKey of 4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is XBPMJXOMZZJYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-9-14(11(3)20)10(2)19-15(9)16(21)18-8-12-4-6-13(17)7-5-12/h4-7,19H,8H2,1-3H3,(H,18,21).
What are the key properties of 4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 304.78 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 867015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).