1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one

C13H13ClN2O — CID 55110396

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H13ClN2O/c1-2-13(17)11-7-15-16(9-11)8-10-3-5-12(14)6-4-10/h3-7,9H,2,8H2,1H3
InChIKeyXOLORPUIZSGJSS-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.18
Rot. Bonds4

About 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one

1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one (PubChem CID 55110396) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one
PubChem CID55110396
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H13ClN2O/c1-2-13(17)11-7-15-16(9-11)8-10-3-5-12(14)6-4-10/h3-7,9H,2,8H2,1H3
InChIKeyXOLORPUIZSGJSS-UHFFFAOYSA-N
XLogP3.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 65491721
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 106869688
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one
CID 62728193
1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 62728545
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19407768
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 107886857
1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]propan-1-one
CID 103014899
1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
CID 65477016
1-[(4-chlorophenyl)methyl]-4-(1-chloropropyl)pyrazole
CID 55109177
3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate
CID 151926408
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one (CID 55110396) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one is CCC(=O)c1cnn(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one?
The InChIKey is XOLORPUIZSGJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-2-13(17)11-7-15-16(9-11)8-10-3-5-12(14)6-4-10/h3-7,9H,2,8H2,1H3.
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one?
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one has a molecular weight of 248.71 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 55110396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).