2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one

C16H13ClN2O3 — CID 135726299

IUPAC2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one
SMILESCOc1ccc(O)c(C2=NN(c3ccc(Cl)cc3)C(=O)C2)c1
InChIInChI=1S/C16H13ClN2O3/c1-22-12-6-7-15(20)13(8-12)14-9-16(21)19(18-14)11-4-2-10(17)3-5-11/h2-8,20H,9H2,1H3
InChIKeyQEKAVWMNOOBTEK-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.20
Rot. Bonds3

About 2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one

2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one (PubChem CID 135726299) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one
PubChem CID135726299
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one
SMILESCOc1ccc(O)c(C2=NN(c3ccc(Cl)cc3)C(=O)C2)c1
InChIInChI=1S/C16H13ClN2O3/c1-22-12-6-7-15(20)13(8-12)14-9-16(21)19(18-14)11-4-2-10(17)3-5-11/h2-8,20H,9H2,1H3
InChIKeyQEKAVWMNOOBTEK-UHFFFAOYSA-N
XLogP3.20
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one (CID 135726299) is 2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one is COc1ccc(O)c(C2=NN(c3ccc(Cl)cc3)C(=O)C2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one?
The InChIKey is QEKAVWMNOOBTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-22-12-6-7-15(20)13(8-12)14-9-16(21)19(18-14)11-4-2-10(17)3-5-11/h2-8,20H,9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one?
2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one has a molecular weight of 316.74 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(2-hydroxy-5-methoxyphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 135726299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).