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

C25H23N3O3 — CID 135728634

IUPAC2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(/N=C(\C)c2c(-c3ccccc3)[nH]n(-c3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C25H23N3O3/c1-17(26-19-9-13-21(30-2)14-10-19)23-24(18-7-5-4-6-8-18)27-28(25(23)29)20-11-15-22(31-3)16-12-20/h4-16,27H,1-3H3/b26-17+
InChIKeyRGKFPFPMECAEHJ-YZSQISJMSA-N
MW413.48 g/mol
LogP4.99
Rot. Bonds6

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

2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 135728634) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
PubChem CID135728634
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(/N=C(\C)c2c(-c3ccccc3)[nH]n(-c3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C25H23N3O3/c1-17(26-19-9-13-21(30-2)14-10-19)23-24(18-7-5-4-6-8-18)27-28(25(23)29)20-11-15-22(31-3)16-12-20/h4-16,27H,1-3H3/b26-17+
InChIKeyRGKFPFPMECAEHJ-YZSQISJMSA-N
XLogP4.99
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
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-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135687645
4-(C-methyl-N-phenylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135794298
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135717716
4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728568
4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728825
4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728564
4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728828
4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135687922
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-1H-pyrazol-3-one
CID 135728865
methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135687576
4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135727450
N-[1-[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 137157750

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one (CID 135728634) is 2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one is COc1ccc(/N=C(\C)c2c(-c3ccccc3)[nH]n(-c3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one?
The InChIKey is RGKFPFPMECAEHJ-YZSQISJMSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-17(26-19-9-13-21(30-2)14-10-19)23-24(18-7-5-4-6-8-18)27-28(25(23)29)20-11-15-22(31-3)16-12-20/h4-16,27H,1-3H3/b26-17+.
What are the key properties of 2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one?
2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 413.48 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135728634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).