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

C26H23F2N3O4 — CID 14277358

IUPAC5-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCC1(C)Oc2ccc(NC(=O)N3CC(c4ccccc4)C(c4ccc(OC(F)F)cc4)=N3)cc2O1
InChIInChI=1S/C26H23F2N3O4/c1-26(2)34-21-13-10-18(14-22(21)35-26)29-25(32)31-15-20(16-6-4-3-5-7-16)23(30-31)17-8-11-19(12-9-17)33-24(27)28/h3-14,20,24H,15H2,1-2H3,(H,29,32)
InChIKeyVTVOHQNIWILECJ-UHFFFAOYSA-N
MW479.48 g/mol
LogP5.83
Rot. Bonds5

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

5-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277358) has the molecular formula C26H23F2N3O4 and a molecular weight of 479.48 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277358
Molecular FormulaC26H23F2N3O4
Molecular Weight479.48 g/mol
Exact Mass479.17
IUPAC Name5-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCC1(C)Oc2ccc(NC(=O)N3CC(c4ccccc4)C(c4ccc(OC(F)F)cc4)=N3)cc2O1
InChIInChI=1S/C26H23F2N3O4/c1-26(2)34-21-13-10-18(14-22(21)35-26)29-25(32)31-15-20(16-6-4-3-5-7-16)23(30-31)17-8-11-19(12-9-17)33-24(27)28/h3-14,20,24H,15H2,1-2H3,(H,29,32)
InChIKeyVTVOHQNIWILECJ-UHFFFAOYSA-N
XLogP5.83
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 14277358) is 5-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is CC1(C)Oc2ccc(NC(=O)N3CC(c4ccccc4)C(c4ccc(OC(F)F)cc4)=N3)cc2O1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is VTVOHQNIWILECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O4/c1-26(2)34-21-13-10-18(14-22(21)35-26)29-25(32)31-15-20(16-6-4-3-5-7-16)23(30-31)17-8-11-19(12-9-17)33-24(27)28/h3-14,20,24H,15H2,1-2H3,(H,29,32).
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
5-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 479.48 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).