ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate

C24H23ClF2N4O4 — CID 58810435

About ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate

ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate (PubChem CID 58810435) has the molecular formula C24H23ClF2N4O4 and a molecular weight of 504.92 g/mol. Its IUPAC name is ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate
• PubChem CID: 58810435
• Molecular Formula: C24H23ClF2N4O4
• Molecular Weight: 504.92 g/mol
• Exact Mass: 504.14
• IUPAC Name: ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate
• SMILES: CCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(=O)OCC)cc1
• InChI: InChI=1S/C24H23ClF2N4O4/c1-3-5-10-31(15-8-6-14(7-9-15)24(34)35-4-2)23(33)20-13-21(30-29-20)28-22(32)16-11-18(26)19(27)12-17(16)25/h6-9,11-13H,3-5,10H2,1-2H3,(H2,28,29,30,32)
• InChIKey: VSHLKIHQIBVURC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.92
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate (CID 58810435) is ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate is CCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(=O)OCC)cc1.

What is the InChIKey of ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate?

The InChIKey is VSHLKIHQIBVURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N4O4/c1-3-5-10-31(15-8-6-14(7-9-15)24(34)35-4-2)23(33)20-13-21(30-29-20)28-22(32)16-11-18(26)19(27)12-17(16)25/h6-9,11-13H,3-5,10H2,1-2H3,(H2,28,29,30,32).

What are the key properties of ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate?

ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate has a molecular weight of 504.92 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 58810435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).