4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one

C15H10Cl2N4O — CID 1480532

IUPAC4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/c2ccc(Cl)cc2)c[nH]n1-c1cccc(Cl)n1
InChIInChI=1S/C15H10Cl2N4O/c16-11-4-6-12(7-5-11)18-8-10-9-19-21(15(10)22)14-3-1-2-13(17)20-14/h1-9,19H/b18-8+
InChIKeyJKNACEVZRYTJGM-QGMBQPNBSA-N
MW333.18 g/mol
LogP3.62
Rot. Bonds3

About 4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one

4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one (PubChem CID 1480532) has the molecular formula C15H10Cl2N4O and a molecular weight of 333.18 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one
PubChem CID1480532
Molecular FormulaC15H10Cl2N4O
Molecular Weight333.18 g/mol
Exact Mass332.02
IUPAC Name4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/c2ccc(Cl)cc2)c[nH]n1-c1cccc(Cl)n1
InChIInChI=1S/C15H10Cl2N4O/c16-11-4-6-12(7-5-11)18-8-10-9-19-21(15(10)22)14-3-1-2-13(17)20-14/h1-9,19H/b18-8+
InChIKeyJKNACEVZRYTJGM-QGMBQPNBSA-N
XLogP3.62
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one (CID 1480532) is 4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one is O=c1c(/C=N/c2ccc(Cl)cc2)c[nH]n1-c1cccc(Cl)n1.
What is the InChIKey of 4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one?
The InChIKey is JKNACEVZRYTJGM-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H10Cl2N4O/c16-11-4-6-12(7-5-11)18-8-10-9-19-21(15(10)22)14-3-1-2-13(17)20-14/h1-9,19H/b18-8+.
What are the key properties of 4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one?
4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one has a molecular weight of 333.18 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)iminomethyl]-2-(6-chloro-2-pyridinyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1480532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).