1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one

C16H19ClN2O — CID 134561020

IUPAC1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cnn(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C16H19ClN2O/c1-4-12(5-2)16(20)15-10-18-19(11(15)3)14-8-6-7-13(17)9-14/h6-10,12H,4-5H2,1-3H3
InChIKeyFNMHHMGDFAYGRJ-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.45
Rot. Bonds5

About 1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one

1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one (PubChem CID 134561020) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one
PubChem CID134561020
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cnn(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C16H19ClN2O/c1-4-12(5-2)16(20)15-10-18-19(11(15)3)14-8-6-7-13(17)9-14/h6-10,12H,4-5H2,1-3H3
InChIKeyFNMHHMGDFAYGRJ-UHFFFAOYSA-N
XLogP4.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid
CID 119223906
1-(3-chlorophenyl)-N-(2-hydroxypropyl)-5-methylpyrazole-4-carboxamide
CID 78855753
1-(3-chlorophenyl)-N,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 134059030
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid
CID 119199529
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119209354
N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 119997822
1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea
CID 86835858
1-(3-chlorophenyl)-N-(3-cyano-5-ethylthiophen-2-yl)-5-methylpyrazole-4-carboxamide
CID 55906603
1-(3-chlorophenyl)-N-(2-methoxyethyl)-5-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 134062538
4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119204342
N-butan-2-yl-1-(3-chlorophenyl)-5-ethylpyrazole-4-carboxamide
CID 46671572
1-(3-chlorophenyl)-N-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazole-4-carboxamide
CID 46412300

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one (CID 134561020) is 1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)c1cnn(-c2cccc(Cl)c2)c1C.
What is the InChIKey of 1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one?
The InChIKey is FNMHHMGDFAYGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-4-12(5-2)16(20)15-10-18-19(11(15)3)14-8-6-7-13(17)9-14/h6-10,12H,4-5H2,1-3H3.
What are the key properties of 1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one?
1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one has a molecular weight of 290.79 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 134561020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).