3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide

C19H12ClF2N7O4 — CID 135991125

About 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 135991125) has the molecular formula C19H12ClF2N7O4 and a molecular weight of 475.80 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 135991125
• Molecular Formula: C19H12ClF2N7O4
• Molecular Weight: 475.80 g/mol
• Exact Mass: 475.06
• IUPAC Name: 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide
• SMILES: O=C(NCc1ccnc(-c2noc(=O)[nH]2)c1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
• InChI: InChI=1S/C19H12ClF2N7O4/c20-10-5-12(22)11(21)4-9(10)17(30)25-15-6-14(27-28-15)18(31)24-7-8-1-2-23-13(3-8)16-26-19(32)33-29-16/h1-6H,7H2,(H,24,31)(H,26,29,32)(H2,25,27,28,30)
• InChIKey: DETXFDNUQZIHGQ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 158.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.80
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide (CID 135991125) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide is O=C(NCc1ccnc(-c2noc(=O)[nH]2)c1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.

What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide?

The InChIKey is DETXFDNUQZIHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N7O4/c20-10-5-12(22)11(21)4-9(10)17(30)25-15-6-14(27-28-15)18(31)24-7-8-1-2-23-13(3-8)16-26-19(32)33-29-16/h1-6H,7H2,(H,24,31)(H,26,29,32)(H2,25,27,28,30).

What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide?

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 475.80 g/mol, XLogP of 2.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135991125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).