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

C17H13ClN4O3 — CID 2856604

IUPAC2-(4-chlorophenyl)-5-methyl-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O3/c1-11-16(10-19-13-4-8-15(9-5-13)22(24)25)17(23)21(20-11)14-6-2-12(18)3-7-14/h2-10,20H,1H3/b19-10+
InChIKeyYABPYSNAZJWOFV-VXLYETTFSA-N
MW356.77 g/mol
LogP3.79
Rot. Bonds4

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

2-(4-chlorophenyl)-5-methyl-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 2856604) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
PubChem CID2856604
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Name2-(4-chlorophenyl)-5-methyl-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O3/c1-11-16(10-19-13-4-8-15(9-5-13)22(24)25)17(23)21(20-11)14-6-2-12(18)3-7-14/h2-10,20H,1H3/b19-10+
InChIKeyYABPYSNAZJWOFV-VXLYETTFSA-N
XLogP3.79
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[(4-nitroanilino)methylene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 604064
4-[(4-chloroanilino)methylene]-5-ethoxy-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 1478293
(4Z)-5-methyl-2-(4-methylphenyl)-4-{[(4-nitrophenyl)amino]methylidene}-2,4-dihydro-3H-pyrazol-3-one
CID 2856783
(4E)-2-(4-chlorophenyl)-5-methyl-4-{[(2-methyl-4-nitrophenyl)amino]methylidene}-2,4-dihydro-3H-pyrazol-3-one
CID 2857110
4-[(4-chloroanilino)methylene]-2-(4-chlorophenyl)-5-ethoxy-2,4-dihydro-3H-pyrazol-3-one
CID 1478306
5-methyl-4-[(E)-[(4-nitrophenyl)hydrazono]methyl]-2-phenyl-pyrazol-3-ol
CID 135446716
(4Z)-4-(anilinomethylene)-2-(4-chlorophenyl)-5-methyl-pyrazol-3-one
CID 872843
(4Z)-4-{[(4-chlorophenyl)amino]methylidene}-2-(4-fluorophenyl)-5-propyl-2,4-dihydro-3H-pyrazol-3-one
CID 1044856
4-[(cyclohexylimino)methyl]-2-{4-nitrophenyl}-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one
CID 1249076
(4Z)-2-(4-nitrophenyl)-4-{[(4-nitrophenyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 2843853
4-[(3,4-dichloroanilino)methylene]-2-{4-nitrophenyl}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 3383605
4-[(Z)-1-(3-chloro-2-methylanilino)methylidene]-1-(4-nitrophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 3393186

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one (CID 2856604) is 2-(4-chlorophenyl)-5-methyl-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is YABPYSNAZJWOFV-VXLYETTFSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c1-11-16(10-19-13-4-8-15(9-5-13)22(24)25)17(23)21(20-11)14-6-2-12(18)3-7-14/h2-10,20H,1H3/b19-10+.
What are the key properties of 2-(4-chlorophenyl)-5-methyl-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one?
2-(4-chlorophenyl)-5-methyl-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 356.77 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 2856604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).