N,4-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide

C24H14F5N3O5 — CID 70408880

About N,4-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide

N,4-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide (PubChem CID 70408880) has the molecular formula C24H14F5N3O5 and a molecular weight of 519.38 g/mol. Its IUPAC name is N,4-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: N,4-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide
• PubChem CID: 70408880
• Molecular Formula: C24H14F5N3O5
• Molecular Weight: 519.38 g/mol
• Exact Mass: 519.09
• IUPAC Name: N,4-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CC(c2ccc3c(c2)OC(F)(F)O3)=C(c2ccc(F)cc2)N1
• InChI: InChI=1S/C24H14F5N3O5/c25-14-4-1-12(2-5-14)21-16(13-3-7-17-19(9-13)36-23(26,27)34-17)11-32(31-21)22(33)30-15-6-8-18-20(10-15)37-24(28,29)35-18/h1-10,31H,11H2,(H,30,33)
• InChIKey: HWZWRYJKXIESTD-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.38
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,4-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide?

The IUPAC name of N,4-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide (CID 70408880) is N,4-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide.

What is the SMILES notation for N,4-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide?

The canonical SMILES for N,4-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CC(c2ccc3c(c2)OC(F)(F)O3)=C(c2ccc(F)cc2)N1.

What is the InChIKey of N,4-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide?

The InChIKey is HWZWRYJKXIESTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F5N3O5/c25-14-4-1-12(2-5-14)21-16(13-3-7-17-19(9-13)36-23(26,27)34-17)11-32(31-21)22(33)30-15-6-8-18-20(10-15)37-24(28,29)35-18/h1-10,31H,11H2,(H,30,33).

What are the key properties of N,4-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide?

N,4-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 519.38 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,4-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70408880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).