4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one

C16H12ClN3O — CID 3746805

IUPAC4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccccc2)c1/C=N/c1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3O/c17-12-7-4-8-13(9-12)18-10-14-15(19-20-16(14)21)11-5-2-1-3-6-11/h1-10H,(H2,19,20,21)/b18-10+
InChIKeyCQTUCAFQCSOJII-VCHYOVAHSA-N
MW297.75 g/mol
LogP3.77
Rot. Bonds3

About 4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one

4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one (PubChem CID 3746805) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one
PubChem CID3746805
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccccc2)c1/C=N/c1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3O/c17-12-7-4-8-13(9-12)18-10-14-15(19-20-16(14)21)11-5-2-1-3-6-11/h1-10H,(H2,19,20,21)/b18-10+
InChIKeyCQTUCAFQCSOJII-VCHYOVAHSA-N
XLogP3.77
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one (CID 3746805) is 4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(-c2ccccc2)c1/C=N/c1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one?
The InChIKey is CQTUCAFQCSOJII-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-12-7-4-8-13(9-12)18-10-14-15(19-20-16(14)21)11-5-2-1-3-6-11/h1-10H,(H2,19,20,21)/b18-10+.
What are the key properties of 4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one?
4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one has a molecular weight of 297.75 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3746805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).