4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide

C16H17ClN2O3 — CID 867011

IUPAC4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1Cl
InChIInChI=1S/C16H17ClN2O3/c1-8-14(10(3)20)9(2)18-15(8)16(21)19-11-5-6-13(22-4)12(17)7-11/h5-7,18H,1-4H3,(H,19,21)
InChIKeyMBMCWDNXHQYXFF-UHFFFAOYSA-N
MW320.78 g/mol
LogP3.75
Rot. Bonds4

About 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 867011) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID867011
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1Cl
InChIInChI=1S/C16H17ClN2O3/c1-8-14(10(3)20)9(2)18-15(8)16(21)19-11-5-6-13(22-4)12(17)7-11/h5-7,18H,1-4H3,(H,19,21)
InChIKeyMBMCWDNXHQYXFF-UHFFFAOYSA-N
XLogP3.75
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-(4-ethoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 866998
4-acetyl-N-(2-methoxy-5-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 867014
4-acetyl-N-(2-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2115839
2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2383061
4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 3236044
4-acetyl-3-ethyl-N-(2-methoxy-5-methylphenyl)-5-methyl-1H-pyrrole-2-carboxamide
CID 3236655
4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 18205520
4-acetyl-N-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 866988
4-acetyl-N-(5-chloro-2-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 867009
4-acetyl-3-ethyl-N-(4-methoxyphenyl)-5-methyl-1H-pyrrole-2-carboxamide
CID 3245819
N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]-2-oxoacetamide
CID 16017025
2-[[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8001186

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 867011) is 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is COc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1Cl.
What is the InChIKey of 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is MBMCWDNXHQYXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-8-14(10(3)20)9(2)18-15(8)16(21)19-11-5-6-13(22-4)12(17)7-11/h5-7,18H,1-4H3,(H,19,21).
What are the key properties of 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 320.78 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 867011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).