5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione

C16H11ClN2O3 — CID 15351189

IUPAC5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione
SMILESCOc1ccc(N2N=C(c3ccc(Cl)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C16H11ClN2O3/c1-22-13-8-6-12(7-9-13)19-16(21)15(20)14(18-19)10-2-4-11(17)5-3-10/h2-9H,1H3
InChIKeyKPAGKOCKOSDUSZ-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.67
Rot. Bonds3

About 5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione

5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione (PubChem CID 15351189) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione
PubChem CID15351189
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione
SMILESCOc1ccc(N2N=C(c3ccc(Cl)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C16H11ClN2O3/c1-22-13-8-6-12(7-9-13)19-16(21)15(20)14(18-19)10-2-4-11(17)5-3-10/h2-9H,1H3
InChIKeyKPAGKOCKOSDUSZ-UHFFFAOYSA-N
XLogP2.67
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione?
The IUPAC name of 5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione (CID 15351189) is 5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione?
The canonical SMILES for 5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione is COc1ccc(N2N=C(c3ccc(Cl)cc3)C(=O)C2=O)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione?
The InChIKey is KPAGKOCKOSDUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c1-22-13-8-6-12(7-9-13)19-16(21)15(20)14(18-19)10-2-4-11(17)5-3-10/h2-9H,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione?
5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione has a molecular weight of 314.73 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione is sourced from PubChem (CID 15351189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).