1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

C33H28ClF2N3O3 — CID 155311354

About 1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 155311354) has the molecular formula C33H28ClF2N3O3 and a molecular weight of 588.05 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
• PubChem CID: 155311354
• Molecular Formula: C33H28ClF2N3O3
• Molecular Weight: 588.05 g/mol
• Exact Mass: 587.18
• IUPAC Name: 1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
• SMILES: COc1c(Cc2ccc(Cl)cc2)cc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1-c1ccccc1
• InChI: InChI=1S/C33H28ClF2N3O3/c1-20-29(31(40)37-26-11-7-10-24(18-26)33(2,35)36)32(41)39(38-20)27-17-23(16-21-12-14-25(34)15-13-21)30(42-3)28(19-27)22-8-5-4-6-9-22/h4-15,17-19,29H,16H2,1-3H3,(H,37,40)
• InChIKey: WDKQNKYLRWQLCI-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.05
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?

The IUPAC name of 1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 155311354) is 1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

What is the SMILES notation for 1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?

The canonical SMILES for 1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is COc1c(Cc2ccc(Cl)cc2)cc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1-c1ccccc1.

What is the InChIKey of 1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?

The InChIKey is WDKQNKYLRWQLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF2N3O3/c1-20-29(31(40)37-26-11-7-10-24(18-26)33(2,35)36)32(41)39(38-20)27-17-23(16-21-12-14-25(34)15-13-21)30(42-3)28(19-27)22-8-5-4-6-9-22/h4-15,17-19,29H,16H2,1-3H3,(H,37,40).

What are the key properties of 1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?

1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 588.05 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 155311354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).