methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate

C25H20N4O5 — CID 135687576

IUPACmethyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C(\C)c2c(-c3ccccc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1
InChIInChI=1S/C25H20N4O5/c1-16(26-19-10-8-18(9-11-19)25(31)34-2)22-23(17-6-4-3-5-7-17)27-28(24(22)30)20-12-14-21(15-13-20)29(32)33/h3-15,27H,1-2H3/b26-16+
InChIKeyHKDSHXPDSPOHTC-WGOQTCKBSA-N
MW456.46 g/mol
LogP4.67
Rot. Bonds6

About methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate

methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate (PubChem CID 135687576) has the molecular formula C25H20N4O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
PubChem CID135687576
Molecular FormulaC25H20N4O5
Molecular Weight456.46 g/mol
Exact Mass456.14
IUPAC Namemethyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C(\C)c2c(-c3ccccc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1
InChIInChI=1S/C25H20N4O5/c1-16(26-19-10-8-18(9-11-19)25(31)34-2)22-23(17-6-4-3-5-7-17)27-28(24(22)30)20-12-14-21(15-13-20)29(32)33/h3-15,27H,1-2H3/b26-16+
InChIKeyHKDSHXPDSPOHTC-WGOQTCKBSA-N
XLogP4.67
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate
CID 135728905
2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728634
4-(C-methyl-N-phenylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135794298
4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728568
4-(N-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728377
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135624875
methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728909
4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728564
5-(4-methoxyphenyl)-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 137025198
methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728640
methyl 2-[4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687837
5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 137025218

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?
The IUPAC name of methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate (CID 135687576) is methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate.
What is the SMILES notation for methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?
The canonical SMILES for methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate is COC(=O)c1ccc(/N=C(\C)c2c(-c3ccccc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1.
What is the InChIKey of methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?
The InChIKey is HKDSHXPDSPOHTC-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H20N4O5/c1-16(26-19-10-8-18(9-11-19)25(31)34-2)22-23(17-6-4-3-5-7-17)27-28(24(22)30)20-12-14-21(15-13-20)29(32)33/h3-15,27H,1-2H3/b26-16+.
What are the key properties of methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?
methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate has a molecular weight of 456.46 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate is sourced from PubChem (CID 135687576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).