5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one

C15H11Cl2N3O — CID 166384792

IUPAC5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one
SMILESO=C1CC(Cc2ccccc2Cl)=NN1c1ccnc(Cl)c1
InChIInChI=1S/C15H11Cl2N3O/c16-13-4-2-1-3-10(13)7-11-8-15(21)20(19-11)12-5-6-18-14(17)9-12/h1-6,9H,7-8H2
InChIKeySPLCMTBJASPXKK-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.72
Rot. Bonds3

About 5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one

5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one (PubChem CID 166384792) has the molecular formula C15H11Cl2N3O and a molecular weight of 320.18 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one
PubChem CID166384792
Molecular FormulaC15H11Cl2N3O
Molecular Weight320.18 g/mol
Exact Mass319.03
IUPAC Name5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one
SMILESO=C1CC(Cc2ccccc2Cl)=NN1c1ccnc(Cl)c1
InChIInChI=1S/C15H11Cl2N3O/c16-13-4-2-1-3-10(13)7-11-8-15(21)20(19-11)12-5-6-18-14(17)9-12/h1-6,9H,7-8H2
InChIKeySPLCMTBJASPXKK-UHFFFAOYSA-N
XLogP3.72
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one (CID 166384792) is 5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one is O=C1CC(Cc2ccccc2Cl)=NN1c1ccnc(Cl)c1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one?
The InChIKey is SPLCMTBJASPXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O/c16-13-4-2-1-3-10(13)7-11-8-15(21)20(19-11)12-5-6-18-14(17)9-12/h1-6,9H,7-8H2.
What are the key properties of 5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one?
5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one has a molecular weight of 320.18 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one is sourced from PubChem (CID 166384792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).