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

C18H13ClF2N8O3 — CID 24952835

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(5-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 24952835) has the molecular formula C18H13ClF2N8O3 and a molecular weight of 462.80 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(5-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(5-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 24952835
• Molecular Formula: C18H13ClF2N8O3
• Molecular Weight: 462.80 g/mol
• Exact Mass: 462.08
• IUPAC Name: 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(5-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide
• SMILES: Cc1cc(-c2nnc(CNC(=O)c3cc(NC(=O)c4cc(F)c(F)cc4Cl)n[nH]3)o2)n[nH]1
• InChI: InChI=1S/C18H13ClF2N8O3/c1-7-2-13(26-24-7)18-29-28-15(32-18)6-22-17(31)12-5-14(27-25-12)23-16(30)8-3-10(20)11(21)4-9(8)19/h2-5H,6H2,1H3,(H,22,31)(H,24,26)(H2,23,25,27,30)
• InChIKey: OFMOFDNXRQHXAR-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 154.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.80
LogP ≤ 5	2.61
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-[[5-(5-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(5-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide (CID 24952835) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(5-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide.

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

The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(5-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide is Cc1cc(-c2nnc(CNC(=O)c3cc(NC(=O)c4cc(F)c(F)cc4Cl)n[nH]3)o2)n[nH]1.

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

The InChIKey is OFMOFDNXRQHXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N8O3/c1-7-2-13(26-24-7)18-29-28-15(32-18)6-22-17(31)12-5-14(27-25-12)23-16(30)8-3-10(20)11(21)4-9(8)19/h2-5H,6H2,1H3,(H,22,31)(H,24,26)(H2,23,25,27,30).

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(5-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 462.80 g/mol, XLogP of 2.61, 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-[[5-(5-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 24952835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).