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

C22H18ClF2N7O3 — CID 24951763

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 24951763) has the molecular formula C22H18ClF2N7O3 and a molecular weight of 501.88 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 24951763
• Molecular Formula: C22H18ClF2N7O3
• Molecular Weight: 501.88 g/mol
• Exact Mass: 501.11
• IUPAC Name: 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide
• SMILES: CN(C)c1ccc(-c2nnc(CNC(=O)c3cc(NC(=O)c4cc(F)c(F)cc4Cl)n[nH]3)o2)cc1
• InChI: InChI=1S/C22H18ClF2N7O3/c1-32(2)12-5-3-11(4-6-12)22-31-30-19(35-22)10-26-21(34)17-9-18(29-28-17)27-20(33)13-7-15(24)16(25)8-14(13)23/h3-9H,10H2,1-2H3,(H,26,34)(H2,27,28,29,33)
• InChIKey: XTOUOODCODXYTJ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 129.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.88
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
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-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide (CID 24951763) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide is CN(C)c1ccc(-c2nnc(CNC(=O)c3cc(NC(=O)c4cc(F)c(F)cc4Cl)n[nH]3)o2)cc1.

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

The InChIKey is XTOUOODCODXYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N7O3/c1-32(2)12-5-3-11(4-6-12)22-31-30-19(35-22)10-26-21(34)17-9-18(29-28-17)27-20(33)13-7-15(24)16(25)8-14(13)23/h3-9H,10H2,1-2H3,(H,26,34)(H2,27,28,29,33).

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 501.88 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 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-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 24951763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).