4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C18H15ClN4O3 — CID 3376750

IUPAC4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15ClN4O3/c1-12-17(18(24)22(21(12)2)14-6-4-3-5-7-14)20-11-13-8-9-15(19)16(10-13)23(25)26/h3-11H,1-2H3/b20-11+
InChIKeyKQKIASXYHXCNJG-RGVLZGJSSA-N
MW370.80 g/mol
LogP3.80
Rot. Bonds4

About 4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 3376750) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID3376750
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15ClN4O3/c1-12-17(18(24)22(21(12)2)14-6-4-3-5-7-14)20-11-13-8-9-15(19)16(10-13)23(25)26/h3-11H,1-2H3/b20-11+
InChIKeyKQKIASXYHXCNJG-RGVLZGJSSA-N
XLogP3.80
TPSA82.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one
CID 5024252
4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 40533171
1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one
CID 629801
1-(4-chloro-3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanimine
CID 913562
4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4045753
4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3730319
zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate
CID 24757096
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 135823384
1-(4-chloro-3-nitrophenyl)-N-(4-phenylphenyl)methanimine
CID 21240098
N-(3-chloro-2-methylphenyl)-1-(4-chloro-3-nitrophenyl)methanimine
CID 693294
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 3376750) is 4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is KQKIASXYHXCNJG-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-12-17(18(24)22(21(12)2)14-6-4-3-5-7-14)20-11-13-8-9-15(19)16(10-13)23(25)26/h3-11H,1-2H3/b20-11+.
What are the key properties of 4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 370.80 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3376750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).