4-acetyl-N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide

C16H17BrN2O2 — CID 2446441

IUPAC4-acetyl-N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cc2Br)c1C
InChIInChI=1S/C16H17BrN2O2/c1-8-5-6-13(12(17)7-8)19-16(21)15-9(2)14(11(4)20)10(3)18-15/h5-7,18H,1-4H3,(H,19,21)
InChIKeyBBGJEYUHOWOEBI-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.16
Rot. Bonds3

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

4-acetyl-N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 2446441) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 4-acetyl-N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID2446441
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name4-acetyl-N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cc2Br)c1C
InChIInChI=1S/C16H17BrN2O2/c1-8-5-6-13(12(17)7-8)19-16(21)15-9(2)14(11(4)20)10(3)18-15/h5-7,18H,1-4H3,(H,19,21)
InChIKeyBBGJEYUHOWOEBI-UHFFFAOYSA-N
XLogP4.16
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 2446441) is 4-acetyl-N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cc2Br)c1C.
What is the InChIKey of 4-acetyl-N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is BBGJEYUHOWOEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-8-5-6-13(12(17)7-8)19-16(21)15-9(2)14(11(4)20)10(3)18-15/h5-7,18H,1-4H3,(H,19,21).
What are the key properties of 4-acetyl-N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 349.23 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 2446441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).