2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone

C13H13ClN2O — CID 105078195

IUPAC2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone
SMILESCc1c(C(=O)Cc2cccc(Cl)c2)cnn1C
InChIInChI=1S/C13H13ClN2O/c1-9-12(8-15-16(9)2)13(17)7-10-4-3-5-11(14)6-10/h3-6,8H,7H2,1-2H3
InChIKeyFGVRTZZZYAPKMW-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.81
Rot. Bonds3

About 2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone

2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone (PubChem CID 105078195) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone
PubChem CID105078195
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone
SMILESCc1c(C(=O)Cc2cccc(Cl)c2)cnn1C
InChIInChI=1S/C13H13ClN2O/c1-9-12(8-15-16(9)2)13(17)7-10-4-3-5-11(14)6-10/h3-6,8H,7H2,1-2H3
InChIKeyFGVRTZZZYAPKMW-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dichlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone
CID 105102608
2-(4-chloro-2-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone
CID 105135709
2-(3-chlorophenyl)-1-(2-methylphenyl)ethanone
CID 60799246
2-(3-chlorophenyl)-1-(2,4-dichlorophenyl)ethanone
CID 63492855
1-(3-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine
CID 22196363
N-[(3-chlorophenyl)methyl]-1,5-dimethylpyrazol-4-amine
CID 115899747
2-(3-chlorophenyl)-1-(5-fluoro-2-methylphenyl)ethanone
CID 62388067
2-(3-chlorophenyl)-1-(3-ethyl-6-methylpyridazin-4-yl)ethanone
CID 105078240
2-(3-chlorophenyl)-1-(6-methyl-2-pyridinyl)ethanone
CID 55221466
2-(3-chlorophenyl)-1-(2-propylpyrazol-3-yl)ethanone
CID 63975698
1-(1,5-dimethylpyrazol-4-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063336
1-(3-chlorophenyl)propan-2-one
CID 2734097

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone (CID 105078195) is 2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone is Cc1c(C(=O)Cc2cccc(Cl)c2)cnn1C.
What is the InChIKey of 2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone?
The InChIKey is FGVRTZZZYAPKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9-12(8-15-16(9)2)13(17)7-10-4-3-5-11(14)6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone?
2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone has a molecular weight of 248.71 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 105078195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).