N-[7-(chloromethyl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide

C27H24ClF2N3O4 — CID 21294622

About N-[7-(chloromethyl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide

N-[7-(chloromethyl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 21294622) has the molecular formula C27H24ClF2N3O4 and a molecular weight of 527.96 g/mol. Its IUPAC name is N-[7-(chloromethyl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[7-(chloromethyl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 21294622
• Molecular Formula: C27H24ClF2N3O4
• Molecular Weight: 527.96 g/mol
• Exact Mass: 527.14
• IUPAC Name: N-[7-(chloromethyl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
• SMILES: CC1(C)Oc2cc(NC(=O)N3CC(c4ccccc4)C(c4ccc(OC(F)F)cc4)=N3)cc(CCl)c2O1
• InChI: InChI=1S/C27H24ClF2N3O4/c1-27(2)36-22-13-19(12-18(14-28)24(22)37-27)31-26(34)33-15-21(16-6-4-3-5-7-16)23(32-33)17-8-10-20(11-9-17)35-25(29)30/h3-13,21,25H,14-15H2,1-2H3,(H,31,34)
• InChIKey: FDYQVGLOCWPFEA-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.96
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-(chloromethyl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide?

The IUPAC name of N-[7-(chloromethyl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 21294622) is N-[7-(chloromethyl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide.

What is the SMILES notation for N-[7-(chloromethyl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide?

The canonical SMILES for N-[7-(chloromethyl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide is CC1(C)Oc2cc(NC(=O)N3CC(c4ccccc4)C(c4ccc(OC(F)F)cc4)=N3)cc(CCl)c2O1.

What is the InChIKey of N-[7-(chloromethyl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide?

The InChIKey is FDYQVGLOCWPFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N3O4/c1-27(2)36-22-13-19(12-18(14-28)24(22)37-27)31-26(34)33-15-21(16-6-4-3-5-7-16)23(32-33)17-8-10-20(11-9-17)35-25(29)30/h3-13,21,25H,14-15H2,1-2H3,(H,31,34).

What are the key properties of N-[7-(chloromethyl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide?

N-[7-(chloromethyl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 527.96 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(chloromethyl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 21294622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).