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

C11H11ClN2O — CID 847419

IUPAC2-(3-chloro-4-methylphenyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C)c(Cl)c2)C(=O)C1
InChIInChI=1S/C11H11ClN2O/c1-7-3-4-9(6-10(7)12)14-11(15)5-8(2)13-14/h3-4,6H,5H2,1-2H3
InChIKeyUKTMRPNPEMPQMC-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.76
Rot. Bonds1

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

2-(3-chloro-4-methylphenyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 847419) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-5-methyl-4H-pyrazol-3-one
PubChem CID847419
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name2-(3-chloro-4-methylphenyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C)c(Cl)c2)C(=O)C1
InChIInChI=1S/C11H11ClN2O/c1-7-3-4-9(6-10(7)12)14-11(15)5-8(2)13-14/h3-4,6H,5H2,1-2H3
InChIKeyUKTMRPNPEMPQMC-UHFFFAOYSA-N
XLogP2.76
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-5-methyl-4H-pyrazol-3-one (CID 847419) is 2-(3-chloro-4-methylphenyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(C)c(Cl)c2)C(=O)C1.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is UKTMRPNPEMPQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-7-3-4-9(6-10(7)12)14-11(15)5-8(2)13-14/h3-4,6H,5H2,1-2H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-5-methyl-4H-pyrazol-3-one?
2-(3-chloro-4-methylphenyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 222.68 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 847419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).