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

C23H13F4N3O3 — CID 56974248

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)n1cc(-c2ccc(F)cc2)c(-c2ccccc2F)n1
InChIInChI=1S/C23H13F4N3O3/c24-14-7-5-13(6-8-14)17-12-30(29-21(17)16-3-1-2-4-18(16)25)22(31)28-15-9-10-19-20(11-15)33-23(26,27)32-19/h1-12H,(H,28,31)
InChIKeyCPDOEQDXCAZFFW-UHFFFAOYSA-N
MW455.37 g/mol
LogP5.90
Rot. Bonds3

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

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide (PubChem CID 56974248) has the molecular formula C23H13F4N3O3 and a molecular weight of 455.37 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide
PubChem CID56974248
Molecular FormulaC23H13F4N3O3
Molecular Weight455.37 g/mol
Exact Mass455.09
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)n1cc(-c2ccc(F)cc2)c(-c2ccccc2F)n1
InChIInChI=1S/C23H13F4N3O3/c24-14-7-5-13(6-8-14)17-12-30(29-21(17)16-3-1-2-4-18(16)25)22(31)28-15-9-10-19-20(11-15)33-23(26,27)32-19/h1-12H,(H,28,31)
InChIKeyCPDOEQDXCAZFFW-UHFFFAOYSA-N
XLogP5.90
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.37
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide (CID 56974248) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)n1cc(-c2ccc(F)cc2)c(-c2ccccc2F)n1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide?
The InChIKey is CPDOEQDXCAZFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F4N3O3/c24-14-7-5-13(6-8-14)17-12-30(29-21(17)16-3-1-2-4-18(16)25)22(31)28-15-9-10-19-20(11-15)33-23(26,27)32-19/h1-12H,(H,28,31).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide has a molecular weight of 455.37 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide is sourced from PubChem (CID 56974248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).