1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one

C14H15ClN2O — CID 106869688

IUPAC1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnn(Cc2ccc(C)cc2Cl)c1
InChIInChI=1S/C14H15ClN2O/c1-3-14(18)12-7-16-17(9-12)8-11-5-4-10(2)6-13(11)15/h4-7,9H,3,8H2,1-2H3
InChIKeyPXPYYOASDOAINZ-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.49
Rot. Bonds4

About 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one

1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one (PubChem CID 106869688) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
PubChem CID106869688
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnn(Cc2ccc(C)cc2Cl)c1
InChIInChI=1S/C14H15ClN2O/c1-3-14(18)12-7-16-17(9-12)8-11-5-4-10(2)6-13(11)15/h4-7,9H,3,8H2,1-2H3
InChIKeyPXPYYOASDOAINZ-UHFFFAOYSA-N
XLogP3.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 106865797
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 55110396
1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 65491721
(2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone
CID 106864825
1-[[4-(aminomethyl)-2-chlorophenyl]methyl]pyrazole-4-carboxamide
CID 102663306
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 65327267
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19336125
1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 62728545
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbenzamide
CID 19412652
ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate
CID 156826523
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one
CID 62728193

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one (CID 106869688) is 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one is CCC(=O)c1cnn(Cc2ccc(C)cc2Cl)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one?
The InChIKey is PXPYYOASDOAINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-3-14(18)12-7-16-17(9-12)8-11-5-4-10(2)6-13(11)15/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one?
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one has a molecular weight of 262.74 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 106869688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).