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

C18H16ClN3O — CID 687874

IUPAC4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3ccccc3Cl)c2=O)cc1
InChIInChI=1S/C18H16ClN3O/c1-12-7-9-14(10-8-12)22-18(23)15(13(2)21-22)11-20-17-6-4-3-5-16(17)19/h3-11,21H,1-2H3/b20-11+
InChIKeyNZWMFXBIGGXIFI-RGVLZGJSSA-N
MW325.80 g/mol
LogP4.19
Rot. Bonds3

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

4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one (PubChem CID 687874) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
PubChem CID687874
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3ccccc3Cl)c2=O)cc1
InChIInChI=1S/C18H16ClN3O/c1-12-7-9-14(10-8-12)22-18(23)15(13(2)21-22)11-20-17-6-4-3-5-16(17)19/h3-11,21H,1-2H3/b20-11+
InChIKeyNZWMFXBIGGXIFI-RGVLZGJSSA-N
XLogP4.19
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one (CID 687874) is 4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(/C=N/c3ccccc3Cl)c2=O)cc1.
What is the InChIKey of 4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is NZWMFXBIGGXIFI-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-12-7-9-14(10-8-12)22-18(23)15(13(2)21-22)11-20-17-6-4-3-5-16(17)19/h3-11,21H,1-2H3/b20-11+.
What are the key properties of 4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 325.80 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 687874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).