1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide

C20H18Cl2N4O2 — CID 44823973

IUPAC1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)n1ccc(C(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C20H18Cl2N4O2/c1-2-18(20(28)24-16-8-4-6-14(22)12-16)26-10-9-17(25-26)19(27)23-15-7-3-5-13(21)11-15/h3-12,18H,2H2,1H3,(H,23,27)(H,24,28)
InChIKeyQUQMDLKJSWHXIY-UHFFFAOYSA-N
MW417.30 g/mol
LogP5.03
Rot. Bonds6

About 1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide

1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide (PubChem CID 44823973) has the molecular formula C20H18Cl2N4O2 and a molecular weight of 417.30 g/mol. Its IUPAC name is 1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide
PubChem CID44823973
Molecular FormulaC20H18Cl2N4O2
Molecular Weight417.30 g/mol
Exact Mass416.08
IUPAC Name1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)n1ccc(C(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C20H18Cl2N4O2/c1-2-18(20(28)24-16-8-4-6-14(22)12-16)26-10-9-17(25-26)19(27)23-15-7-3-5-13(21)11-15/h3-12,18H,2H2,1H3,(H,23,27)(H,24,28)
InChIKeyQUQMDLKJSWHXIY-UHFFFAOYSA-N
XLogP5.03
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.30
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
N-[4-[2-(4-chloropyrazol-1-yl)butanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19549344
(2S)-2-amino-N-(3-chlorophenyl)butanamide;hydrochloride
CID 119262061
(2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 7596226
N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 5064719
N-(3-chlorophenyl)-5-(diethylamino)pyridine-2-carboxamide
CID 109194760
1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide
CID 29097720
(2S)-2-chloro-N-(3-chlorophenyl)propanamide
CID 2404784
N-(3-chlorophenyl)-6-(ethylamino)pyridine-2-carboxamide
CID 62238582
N-(3-acetamidophenyl)-1-ethylpyrazole-3-carboxamide
CID 6470772
N-(3-chlorophenyl)-6-methylpyridine-2-carboxamide
CID 31698646
2-bromo-N-(3-chlorophenyl)pentanamide
CID 19256824

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide (CID 44823973) is 1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide is CCC(C(=O)Nc1cccc(Cl)c1)n1ccc(C(=O)Nc2cccc(Cl)c2)n1.
What is the InChIKey of 1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide?
The InChIKey is QUQMDLKJSWHXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O2/c1-2-18(20(28)24-16-8-4-6-14(22)12-16)26-10-9-17(25-26)19(27)23-15-7-3-5-13(21)11-15/h3-12,18H,2H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide?
1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide has a molecular weight of 417.30 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 44823973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).