N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

C25H20F4N4O3 — CID 139443144

About N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 139443144) has the molecular formula C25H20F4N4O3 and a molecular weight of 500.45 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
• PubChem CID: 139443144
• Molecular Formula: C25H20F4N4O3
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.15
• IUPAC Name: N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
• SMILES: CC1=NN(c2ccc(OC(F)F)c(-c3ccncc3)c2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1
• InChI: InChI=1S/C25H20F4N4O3/c1-14-21(22(34)31-17-5-3-4-16(12-17)25(2,28)29)23(35)33(32-14)18-6-7-20(36-24(26)27)19(13-18)15-8-10-30-11-9-15/h3-13,21,24H,1-2H3,(H,31,34)
• InChIKey: IBZPNKSTJMZICQ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 139443144) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

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

The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is CC1=NN(c2ccc(OC(F)F)c(-c3ccncc3)c2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1.

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

The InChIKey is IBZPNKSTJMZICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O3/c1-14-21(22(34)31-17-5-3-4-16(12-17)25(2,28)29)23(35)33(32-14)18-6-7-20(36-24(26)27)19(13-18)15-8-10-30-11-9-15/h3-13,21,24H,1-2H3,(H,31,34).

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

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 500.45 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 139443144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).