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

C29H23N3O — CID 135728590

IUPAC4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESC/C(=N\c1ccccc1-c1ccccc1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C29H23N3O/c1-21(30-26-20-12-11-19-25(26)22-13-5-2-6-14-22)27-28(23-15-7-3-8-16-23)31-32(29(27)33)24-17-9-4-10-18-24/h2-20,31H,1H3/b30-21+
InChIKeyQNVBKUDLGRXGTE-MWAVMZGNSA-N
MW429.52 g/mol
LogP6.64
Rot. Bonds5

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

4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one (PubChem CID 135728590) has the molecular formula C29H23N3O and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
PubChem CID135728590
Molecular FormulaC29H23N3O
Molecular Weight429.52 g/mol
Exact Mass429.18
IUPAC Name4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESC/C(=N\c1ccccc1-c1ccccc1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C29H23N3O/c1-21(30-26-20-12-11-19-25(26)22-13-5-2-6-14-22)27-28(23-15-7-3-8-16-23)31-32(29(27)33)24-17-9-4-10-18-24/h2-20,31H,1H3/b30-21+
InChIKeyQNVBKUDLGRXGTE-MWAVMZGNSA-N
XLogP6.64
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one (CID 135728590) is 4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one is C/C(=N\c1ccccc1-c1ccccc1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The InChIKey is QNVBKUDLGRXGTE-MWAVMZGNSA-N. The full InChI is InChI=1S/C29H23N3O/c1-21(30-26-20-12-11-19-25(26)22-13-5-2-6-14-22)27-28(23-15-7-3-8-16-23)31-32(29(27)33)24-17-9-4-10-18-24/h2-20,31H,1H3/b30-21+.
What are the key properties of 4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one has a molecular weight of 429.52 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135728590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).