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

C14H15ClN2O — CID 116817841

IUPAC1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(-c2ccc(C)c(Cl)c2)nc1C
InChIInChI=1S/C14H15ClN2O/c1-9-4-5-13(7-14(9)15)17-8-12(6-10(2)18)11(3)16-17/h4-5,7-8H,6H2,1-3H3
InChIKeyUYXFGXWCYOXZDW-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.27
Rot. Bonds3

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

1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one (PubChem CID 116817841) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one
PubChem CID116817841
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(-c2ccc(C)c(Cl)c2)nc1C
InChIInChI=1S/C14H15ClN2O/c1-9-4-5-13(7-14(9)15)17-8-12(6-10(2)18)11(3)16-17/h4-5,7-8H,6H2,1-3H3
InChIKeyUYXFGXWCYOXZDW-UHFFFAOYSA-N
XLogP3.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one
CID 116817835
1-(3-chloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63952624
1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid
CID 18802040
N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide
CID 138051886
2-[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]ethanol
CID 116817765
5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid
CID 153409387
1-(3-chloro-4-methylphenyl)-4-formamidopyrazole-3-carboxamide
CID 143035594
1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43173419
1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone
CID 84617721
1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 114250411
3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid
CID 84615132
3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476611

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one?
The IUPAC name of 1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one (CID 116817841) is 1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one?
The canonical SMILES for 1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one is CC(=O)Cc1cn(-c2ccc(C)c(Cl)c2)nc1C.
What is the InChIKey of 1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one?
The InChIKey is UYXFGXWCYOXZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-9-4-5-13(7-14(9)15)17-8-12(6-10(2)18)11(3)16-17/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one?
1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one has a molecular weight of 262.74 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one is sourced from PubChem (CID 116817841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).