4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one

C20H20N4O5 — CID 135624684

IUPAC4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(OC)c(/N=C(\C)c2c(C)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c1
InChIInChI=1S/C20H20N4O5/c1-12(21-17-11-16(28-3)9-10-18(17)29-4)19-13(2)22-23(20(19)25)14-5-7-15(8-6-14)24(26)27/h5-11,22H,1-4H3/b21-12+
InChIKeyUYKCDAFBTBBKDR-CIAFOILYSA-N
MW396.40 g/mol
LogP3.54
Rot. Bonds6

About 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one

4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 135624684) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID135624684
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(OC)c(/N=C(\C)c2c(C)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c1
InChIInChI=1S/C20H20N4O5/c1-12(21-17-11-16(28-3)9-10-18(17)29-4)19-13(2)22-23(20(19)25)14-5-7-15(8-6-14)24(26)27/h5-11,22H,1-4H3/b21-12+
InChIKeyUYKCDAFBTBBKDR-CIAFOILYSA-N
XLogP3.54
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.54
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

4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728896
4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135687664
methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728909
4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 832171
methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135717706
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135687649
5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727538
4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135727692
dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate
CID 135728905
4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727483
methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135628996
5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727606

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 135624684) is 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one is COc1ccc(OC)c(/N=C(\C)c2c(C)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c1.
What is the InChIKey of 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is UYKCDAFBTBBKDR-CIAFOILYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-12(21-17-11-16(28-3)9-10-18(17)29-4)19-13(2)22-23(20(19)25)14-5-7-15(8-6-14)24(26)27/h5-11,22H,1-4H3/b21-12+.
What are the key properties of 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 396.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135624684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).