4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

C17H19ClN2O3 — CID 3236044

IUPAC4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(OC)c(Cl)c2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C17H19ClN2O3/c1-5-12-15(10(3)21)9(2)19-16(12)17(22)20-11-6-7-14(23-4)13(18)8-11/h6-8,19H,5H2,1-4H3,(H,20,22)
InChIKeyBHTGDPHUBVSVEC-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.00
Rot. Bonds5

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

4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 3236044) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID3236044
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(OC)c(Cl)c2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C17H19ClN2O3/c1-5-12-15(10(3)21)9(2)19-16(12)17(22)20-11-6-7-14(23-4)13(18)8-11/h6-8,19H,5H2,1-4H3,(H,20,22)
InChIKeyBHTGDPHUBVSVEC-UHFFFAOYSA-N
XLogP4.00
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (CID 3236044) is 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is CCc1c(C(=O)Nc2ccc(OC)c(Cl)c2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is BHTGDPHUBVSVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-5-12-15(10(3)21)9(2)19-16(12)17(22)20-11-6-7-14(23-4)13(18)8-11/h6-8,19H,5H2,1-4H3,(H,20,22).
What are the key properties of 4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 334.80 g/mol, XLogP of 4.00, 5 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-ethyl-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3236044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).