2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one

C31H27N3O3 — CID 135717716

IUPAC2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2/C(C)=N/c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C31H27N3O3/c1-21(32-28-12-8-7-11-27(28)22-9-5-4-6-10-22)29-30(23-13-17-25(36-2)18-14-23)33-34(31(29)35)24-15-19-26(37-3)20-16-24/h4-20,33H,1-3H3/b32-21+
InChIKeyDDGQKLIFOCNLSI-RUMWWMSVSA-N
MW489.58 g/mol
LogP6.66
Rot. Bonds7

About 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one

2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 135717716) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one
PubChem CID135717716
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2/C(C)=N/c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C31H27N3O3/c1-21(32-28-12-8-7-11-27(28)22-9-5-4-6-10-22)29-30(23-13-17-25(36-2)18-14-23)33-34(31(29)35)24-15-19-26(37-3)20-16-24/h4-20,33H,1-3H3/b32-21+
InChIKeyDDGQKLIFOCNLSI-RUMWWMSVSA-N
XLogP6.66
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.66
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-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728590
4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728828
2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728634
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-1H-pyrazol-3-one
CID 135728865
4-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728819
4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135687664
4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728825
methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728640
4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 135717825
4-(C-methyl-N-phenylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135794298
methyl 2-[4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728288

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one?
The IUPAC name of 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one (CID 135717716) is 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2/C(C)=N/c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one?
The InChIKey is DDGQKLIFOCNLSI-RUMWWMSVSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-21(32-28-12-8-7-11-27(28)22-9-5-4-6-10-22)29-30(23-13-17-25(36-2)18-14-23)33-34(31(29)35)24-15-19-26(37-3)20-16-24/h4-20,33H,1-3H3/b32-21+.
What are the key properties of 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one?
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 489.58 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135717716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).