4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one

C12H12ClN3O — CID 137126380

IUPAC4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1/C=N/c1cccc(Cl)c1
InChIInChI=1S/C12H12ClN3O/c1-8-11(12(17)16(2)15-8)7-14-10-5-3-4-9(13)6-10/h3-7,15H,1-2H3/b14-7+
InChIKeyOARLAHWBHAZPJX-VGOFMYFVSA-N
MW249.70 g/mol
LogP2.43
Rot. Bonds2

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

4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 137126380) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID137126380
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1/C=N/c1cccc(Cl)c1
InChIInChI=1S/C12H12ClN3O/c1-8-11(12(17)16(2)15-8)7-14-10-5-3-4-9(13)6-10/h3-7,15H,1-2H3/b14-7+
InChIKeyOARLAHWBHAZPJX-VGOFMYFVSA-N
XLogP2.43
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135939499
4-[(3-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 135649319
2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one
CID 3119735
2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one
CID 135467567
5-[(3-chlorophenyl)iminomethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 44613528
2-(2,4-dimethylphenyl)-4-[[3-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 4668808
4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135635109
4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide
CID 5222359
4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 3666850
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074890
1-anthracen-9-yl-N-(3-chlorophenyl)methanimine
CID 5218949
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 137126380) is 4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1/C=N/c1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is OARLAHWBHAZPJX-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-8-11(12(17)16(2)15-8)7-14-10-5-3-4-9(13)6-10/h3-7,15H,1-2H3/b14-7+.
What are the key properties of 4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 249.70 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 137126380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).