N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-phenyl-1,3-dihydropyrazole-2-carboxamide

C26H21F2N3O5 — CID 70408883

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-phenyl-1,3-dihydropyrazole-2-carboxamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-phenyl-1,3-dihydropyrazole-2-carboxamide (PubChem CID 70408883) has the molecular formula C26H21F2N3O5 and a molecular weight of 493.47 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-phenyl-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-phenyl-1,3-dihydropyrazole-2-carboxamide
• PubChem CID: 70408883
• Molecular Formula: C26H21F2N3O5
• Molecular Weight: 493.47 g/mol
• Exact Mass: 493.14
• IUPAC Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-phenyl-1,3-dihydropyrazole-2-carboxamide
• SMILES: CN(C(=O)N1CC(c2ccccc2)=C(c2ccc3c(c2)OCCO3)N1)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C26H21F2N3O5/c1-30(18-8-10-21-23(14-18)36-26(27,28)35-21)25(32)31-15-19(16-5-3-2-4-6-16)24(29-31)17-7-9-20-22(13-17)34-12-11-33-20/h2-10,13-14,29H,11-12,15H2,1H3
• InChIKey: KCNTXAZVOVPTNR-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 72.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.47
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-phenyl-1,3-dihydropyrazole-2-carboxamide?

The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-phenyl-1,3-dihydropyrazole-2-carboxamide (CID 70408883) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-phenyl-1,3-dihydropyrazole-2-carboxamide.

What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-phenyl-1,3-dihydropyrazole-2-carboxamide?

The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-phenyl-1,3-dihydropyrazole-2-carboxamide is CN(C(=O)N1CC(c2ccccc2)=C(c2ccc3c(c2)OCCO3)N1)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-phenyl-1,3-dihydropyrazole-2-carboxamide?

The InChIKey is KCNTXAZVOVPTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O5/c1-30(18-8-10-21-23(14-18)36-26(27,28)35-21)25(32)31-15-19(16-5-3-2-4-6-16)24(29-31)17-7-9-20-22(13-17)34-12-11-33-20/h2-10,13-14,29H,11-12,15H2,1H3.

What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-phenyl-1,3-dihydropyrazole-2-carboxamide?

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-phenyl-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 493.47 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-phenyl-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70408883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).