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

C13H13ClN2O — CID 116817835

IUPAC1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(-c2ccccc2Cl)nc1C
InChIInChI=1S/C13H13ClN2O/c1-9(17)7-11-8-16(15-10(11)2)13-6-4-3-5-12(13)14/h3-6,8H,7H2,1-2H3
InChIKeyYAIMMFOZONQRPE-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.97
Rot. Bonds3

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

1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one (PubChem CID 116817835) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one
PubChem CID116817835
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(-c2ccccc2Cl)nc1C
InChIInChI=1S/C13H13ClN2O/c1-9(17)7-11-8-16(15-10(11)2)13-6-4-3-5-12(13)14/h3-6,8H,7H2,1-2H3
InChIKeyYAIMMFOZONQRPE-UHFFFAOYSA-N
XLogP2.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde
CID 83896288
1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one
CID 116817841
1-(2-chlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid
CID 82131774
N-[[1-(3-chloro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]ethanamine
CID 84617889
2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]-ethylamino]acetic acid
CID 120519872
(3-methyl-1-naphthalen-1-ylpyrazol-4-yl)methanol
CID 84617838
8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane
CID 154743738
2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]-cyclopropylamino]acetic acid
CID 120517700
[(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 97252014
2-(2-chlorophenyl)-4,5-dimethyltriazole
CID 21395782
3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
CID 77042240
1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one
CID 118443934

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one?
The IUPAC name of 1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one (CID 116817835) is 1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one?
The canonical SMILES for 1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one is CC(=O)Cc1cn(-c2ccccc2Cl)nc1C.
What is the InChIKey of 1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one?
The InChIKey is YAIMMFOZONQRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9(17)7-11-8-16(15-10(11)2)13-6-4-3-5-12(13)14/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one?
1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one has a molecular weight of 248.71 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one is sourced from PubChem (CID 116817835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).