4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C25H24N4O2 — CID 135727450

IUPAC4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(Nc2ccc(/N=C(\C)c3c(C)[nH]n(-c4ccccc4)c3=O)cc2)cc1
InChIInChI=1S/C25H24N4O2/c1-17(24-18(2)28-29(25(24)30)22-7-5-4-6-8-22)26-19-9-11-20(12-10-19)27-21-13-15-23(31-3)16-14-21/h4-16,27-28H,1-3H3/b26-17+
InChIKeyBVGDJUCCZDVGAN-YZSQISJMSA-N
MW412.49 g/mol
LogP5.37
Rot. Bonds6

About 4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 135727450) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID135727450
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(Nc2ccc(/N=C(\C)c3c(C)[nH]n(-c4ccccc4)c3=O)cc2)cc1
InChIInChI=1S/C25H24N4O2/c1-17(24-18(2)28-29(25(24)30)22-7-5-4-6-8-22)26-19-9-11-20(12-10-19)27-21-13-15-23(31-3)16-14-21/h4-16,27-28H,1-3H3/b26-17+
InChIKeyBVGDJUCCZDVGAN-YZSQISJMSA-N
XLogP5.37
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728634
2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(6-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one
CID 137157711
methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135628996
methyl 2-[2-(4-fluorophenyl)-4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135717704
4-[N-(4-chloro-3-fluorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135727681
4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135727692
2-(4-methoxyphenyl)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727507
2-(4-methoxyphenyl)-5-methyl-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1H-pyrazol-3-one
CID 135727540
4-(C-methyl-N-phenylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135794298
4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728825
2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one
CID 135727526
4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728568

Frequently Asked Questions

What is the IUPAC name of 4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 135727450) is 4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is COc1ccc(Nc2ccc(/N=C(\C)c3c(C)[nH]n(-c4ccccc4)c3=O)cc2)cc1.
What is the InChIKey of 4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is BVGDJUCCZDVGAN-YZSQISJMSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-17(24-18(2)28-29(25(24)30)22-7-5-4-6-8-22)26-19-9-11-20(12-10-19)27-21-13-15-23(31-3)16-14-21/h4-16,27-28H,1-3H3/b26-17+.
What are the key properties of 4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 412.49 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135727450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).