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

C25H19F4N3O4 — CID 134115532

IUPAC4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)C(F)F)cc1)N1CC(c2ccc3c(c2)OCO3)C(c2ccccc2)=N1
InChIInChI=1S/C25H19F4N3O4/c26-23(27)25(28,29)36-18-9-7-17(8-10-18)30-24(33)32-13-19(22(31-32)15-4-2-1-3-5-15)16-6-11-20-21(12-16)35-14-34-20/h1-12,19,23H,13-14H2,(H,30,33)
InChIKeyZCKMTKBNSZEVMZ-UHFFFAOYSA-N
MW501.44 g/mol
LogP5.69
Rot. Bonds6

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

4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 134115532) has the molecular formula C25H19F4N3O4 and a molecular weight of 501.44 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID134115532
Molecular FormulaC25H19F4N3O4
Molecular Weight501.44 g/mol
Exact Mass501.13
IUPAC Name4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)C(F)F)cc1)N1CC(c2ccc3c(c2)OCO3)C(c2ccccc2)=N1
InChIInChI=1S/C25H19F4N3O4/c26-23(27)25(28,29)36-18-9-7-17(8-10-18)30-24(33)32-13-19(22(31-32)15-4-2-1-3-5-15)16-6-11-20-21(12-16)35-14-34-20/h1-12,19,23H,13-14H2,(H,30,33)
InChIKeyZCKMTKBNSZEVMZ-UHFFFAOYSA-N
XLogP5.69
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 134115532) is 4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(OC(F)(F)C(F)F)cc1)N1CC(c2ccc3c(c2)OCO3)C(c2ccccc2)=N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is ZCKMTKBNSZEVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O4/c26-23(27)25(28,29)36-18-9-7-17(8-10-18)30-24(33)32-13-19(22(31-32)15-4-2-1-3-5-15)16-6-11-20-21(12-16)35-14-34-20/h1-12,19,23H,13-14H2,(H,30,33).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 501.44 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 134115532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).