2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone

C12H10ClFN2O — CID 134085993

IUPAC2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)CCl
InChIInChI=1S/C12H10ClFN2O/c1-16-11(12(17)7-13)6-10(15-16)8-2-4-9(14)5-3-8/h2-6H,7H2,1H3
InChIKeyYBRZSPYHOLZKFD-UHFFFAOYSA-N
MW252.68 g/mol
LogP2.65
Rot. Bonds3

About 2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone

2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone (PubChem CID 134085993) has the molecular formula C12H10ClFN2O and a molecular weight of 252.68 g/mol. Its IUPAC name is 2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone
PubChem CID134085993
Molecular FormulaC12H10ClFN2O
Molecular Weight252.68 g/mol
Exact Mass252.05
IUPAC Name2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)CCl
InChIInChI=1S/C12H10ClFN2O/c1-16-11(12(17)7-13)6-10(15-16)8-2-4-9(14)5-3-8/h2-6H,7H2,1H3
InChIKeyYBRZSPYHOLZKFD-UHFFFAOYSA-N
XLogP2.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride
CID 83381357
ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 26597179
N-butan-2-yl-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 42758555
N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 90548545
3-(4-fluorophenyl)-1-methyl-N-[2-(2-oxopyrimidin-1-yl)ethyl]pyrazole-5-carboxamide
CID 131703935
(2,6-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 42758584
3-(4-fluorophenyl)-1-methyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 121083917
N-(2-ethoxypyrimidin-5-yl)-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 122301993
3-(4-fluorophenyl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 42758604
N-(4-cyanophenyl)-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 174832757
3-(4-fluorophenyl)-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-5-carboxamide
CID 121083918
3-(4-fluorophenyl)-N-[3-(furan-3-yl)-3-hydroxypropyl]-1-methylpyrazole-5-carboxamide
CID 71804442

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone (CID 134085993) is 2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone is Cn1nc(-c2ccc(F)cc2)cc1C(=O)CCl.
What is the InChIKey of 2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone?
The InChIKey is YBRZSPYHOLZKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O/c1-16-11(12(17)7-13)6-10(15-16)8-2-4-9(14)5-3-8/h2-6H,7H2,1H3.
What are the key properties of 2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone?
2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone has a molecular weight of 252.68 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone is sourced from PubChem (CID 134085993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).