4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one

C13H13ClN2O2 — CID 70811845

IUPAC4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one
SMILESCC(=O)c1c(C)n(-c2ccc(Cl)c(C)c2)[nH]c1=O
InChIInChI=1S/C13H13ClN2O2/c1-7-6-10(4-5-11(7)14)16-8(2)12(9(3)17)13(18)15-16/h4-6H,1-3H3,(H,15,18)
InChIKeyBPCYQTASQSTZLT-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.64
Rot. Bonds2

About 4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one

4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one (PubChem CID 70811845) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one
PubChem CID70811845
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one
SMILESCC(=O)c1c(C)n(-c2ccc(Cl)c(C)c2)[nH]c1=O
InChIInChI=1S/C13H13ClN2O2/c1-7-6-10(4-5-11(7)14)16-8(2)12(9(3)17)13(18)15-16/h4-6H,1-3H3,(H,15,18)
InChIKeyBPCYQTASQSTZLT-UHFFFAOYSA-N
XLogP2.64
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one?
The IUPAC name of 4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one (CID 70811845) is 4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for 4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one is CC(=O)c1c(C)n(-c2ccc(Cl)c(C)c2)[nH]c1=O.
What is the InChIKey of 4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one?
The InChIKey is BPCYQTASQSTZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-7-6-10(4-5-11(7)14)16-8(2)12(9(3)17)13(18)15-16/h4-6H,1-3H3,(H,15,18).
What are the key properties of 4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one?
4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one has a molecular weight of 264.71 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-(4-chloro-3-methylphenyl)-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 70811845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).