1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one

C17H19ClN2O2 — CID 18097371

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C17H19ClN2O2/c1-9-15(12(4)21)10(2)20-16(9)17(22)11(3)19-14-7-5-13(18)6-8-14/h5-8,11,19-20H,1-4H3
InChIKeyIVUPKWDJRWPAPK-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.17
Rot. Bonds5

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one (PubChem CID 18097371) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one
PubChem CID18097371
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C17H19ClN2O2/c1-9-15(12(4)21)10(2)20-16(9)17(22)11(3)19-14-7-5-13(18)6-8-14/h5-8,11,19-20H,1-4H3
InChIKeyIVUPKWDJRWPAPK-UHFFFAOYSA-N
XLogP4.17
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24614962
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one
CID 8644875
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277347
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propan-1-one
CID 8639901
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 8749569
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one
CID 18097377
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one
CID 8689164
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one
CID 8938836
methyl 5-[2-(5-chloro-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4876296
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8750858
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
CID 17392328
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209211

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one (CID 18097371) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)C(C)Nc2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one?
The InChIKey is IVUPKWDJRWPAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-9-15(12(4)21)10(2)20-16(9)17(22)11(3)19-14-7-5-13(18)6-8-14/h5-8,11,19-20H,1-4H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one has a molecular weight of 318.80 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one is sourced from PubChem (CID 18097371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).