5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one

C24H21N5O4 — CID 137025218

IUPAC5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C(C)=Nc2ncccc2C)cc1
InChIInChI=1S/C24H21N5O4/c1-15-5-4-14-25-23(15)26-16(2)21-22(17-6-12-20(33-3)13-7-17)27-28(24(21)30)18-8-10-19(11-9-18)29(31)32/h4-14,27H,1-3H3
InChIKeyBWNRKOWHISZEGC-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.59
Rot. Bonds6

About 5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one

5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 137025218) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID137025218
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C(C)=Nc2ncccc2C)cc1
InChIInChI=1S/C24H21N5O4/c1-15-5-4-14-25-23(15)26-16(2)21-22(17-6-12-20(33-3)13-7-17)27-28(24(21)30)18-8-10-19(11-9-18)29(31)32/h4-14,27H,1-3H3
InChIKeyBWNRKOWHISZEGC-UHFFFAOYSA-N
XLogP4.59
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.59
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

5-(4-methoxyphenyl)-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 137025198
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135687649
4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728896
4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728700
methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728909
dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate
CID 135728905
4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135643696
N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 135728787
4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728825
2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728634
4-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728819
4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728828

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 137025218) is 5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C(C)=Nc2ncccc2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is BWNRKOWHISZEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-15-5-4-14-25-23(15)26-16(2)21-22(17-6-12-20(33-3)13-7-17)27-28(24(21)30)18-8-10-19(11-9-18)29(31)32/h4-14,27H,1-3H3.
What are the key properties of 5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 443.46 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 137025218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).