4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one

C23H22N6O4 — CID 135643696

IUPAC4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C(C)=N/CCc2cnc[nH]2)cc1
InChIInChI=1S/C23H22N6O4/c1-15(25-12-11-17-13-24-14-26-17)21-22(16-3-9-20(33-2)10-4-16)27-28(23(21)30)18-5-7-19(8-6-18)29(31)32/h3-10,13-14,27H,11-12H2,1-2H3,(H,24,26)/b25-15+
InChIKeyOWHSPPKFUATOGR-MFKUBSTISA-N
MW446.47 g/mol
LogP3.52
Rot. Bonds8

About 4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one

4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 135643696) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID135643696
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C(C)=N/CCc2cnc[nH]2)cc1
InChIInChI=1S/C23H22N6O4/c1-15(25-12-11-17-13-24-14-26-17)21-22(16-3-9-20(33-2)10-4-16)27-28(23(21)30)18-5-7-19(8-6-18)29(31)32/h3-10,13-14,27H,11-12H2,1-2H3,(H,24,26)/b25-15+
InChIKeyOWHSPPKFUATOGR-MFKUBSTISA-N
XLogP3.52
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
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

4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135717763
5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 137025218
4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728700
5-(4-methoxyphenyl)-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 137025198
4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728896
N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 135728787
4-(N-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728377
4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728693
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135629004
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135687649
methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728909
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135728808

Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 135643696) is 4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C(C)=N/CCc2cnc[nH]2)cc1.
What is the InChIKey of 4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is OWHSPPKFUATOGR-MFKUBSTISA-N. The full InChI is InChI=1S/C23H22N6O4/c1-15(25-12-11-17-13-24-14-26-17)21-22(16-3-9-20(33-2)10-4-16)27-28(23(21)30)18-5-7-19(8-6-18)29(31)32/h3-10,13-14,27H,11-12H2,1-2H3,(H,24,26)/b25-15+.
What are the key properties of 4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 446.47 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135643696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).