4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one

C17H15ClN4O — CID 135939499

IUPAC4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/c1cccc(N)c1
InChIInChI=1S/C17H15ClN4O/c1-11-16(10-20-14-6-3-5-13(19)9-14)17(23)22(21-11)15-7-2-4-12(18)8-15/h2-10,21H,19H2,1H3/b20-10+
InChIKeyNCVKSSGXEMJPBZ-KEBDBYFISA-N
MW326.79 g/mol
LogP3.46
Rot. Bonds3

About 4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one

4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 135939499) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID135939499
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/c1cccc(N)c1
InChIInChI=1S/C17H15ClN4O/c1-11-16(10-20-14-6-3-5-13(19)9-14)17(23)22(21-11)15-7-2-4-12(18)8-15/h2-10,21H,19H2,1H3/b20-10+
InChIKeyNCVKSSGXEMJPBZ-KEBDBYFISA-N
XLogP3.46
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one (CID 135939499) is 4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/c1cccc(N)c1.
What is the InChIKey of 4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is NCVKSSGXEMJPBZ-KEBDBYFISA-N. The full InChI is InChI=1S/C17H15ClN4O/c1-11-16(10-20-14-6-3-5-13(19)9-14)17(23)22(21-11)15-7-2-4-12(18)8-15/h2-10,21H,19H2,1H3/b20-10+.
What are the key properties of 4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 326.79 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135939499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).