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

C25H23N3O2 — CID 135624722

IUPAC4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESCOc1ccccc1C/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C25H23N3O2/c1-18(26-17-20-13-9-10-16-22(20)30-2)23-24(19-11-5-3-6-12-19)27-28(25(23)29)21-14-7-4-8-15-21/h3-16,27H,17H2,1-2H3/b26-18+
InChIKeySWVZCTSZHIZIOG-NLRVBDNBSA-N
MW397.48 g/mol
LogP4.85
Rot. Bonds6

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

4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one (PubChem CID 135624722) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
PubChem CID135624722
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESCOc1ccccc1C/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C25H23N3O2/c1-18(26-17-20-13-9-10-16-22(20)30-2)23-24(19-11-5-3-6-12-19)27-28(25(23)29)21-14-7-4-8-15-21/h3-16,27H,17H2,1-2H3/b26-18+
InChIKeySWVZCTSZHIZIOG-NLRVBDNBSA-N
XLogP4.85
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728422
4-(N-butyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728374
4-(C-methyl-N-phenylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135794298
4-(N-cyclopropyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728399
4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728458
4-(N-cyclopentyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728402
4-[(2-methoxyphenyl)diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 5238721
4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one
CID 135687929
3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate
CID 2384840
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135629004
2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135687645
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135717716

Frequently Asked Questions

What is the IUPAC name of 4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one (CID 135624722) is 4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one is COc1ccccc1C/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The InChIKey is SWVZCTSZHIZIOG-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-18(26-17-20-13-9-10-16-22(20)30-2)23-24(19-11-5-3-6-12-19)27-28(25(23)29)21-14-7-4-8-15-21/h3-16,27H,17H2,1-2H3/b26-18+.
What are the key properties of 4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one has a molecular weight of 397.48 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135624722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).