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

C23H13ClF3N3O3 — CID 57005119

IUPAC4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)pyrazole-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)n1cc(-c2ccc(Cl)cc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H13ClF3N3O3/c24-15-5-1-13(2-6-15)18-12-30(29-21(18)14-3-7-16(25)8-4-14)22(31)28-17-9-10-19-20(11-17)33-23(26,27)32-19/h1-12H,(H,28,31)
InChIKeyYYELJBLTDSATDH-UHFFFAOYSA-N
MW471.82 g/mol
LogP6.41
Rot. Bonds3

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

4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)pyrazole-1-carboxamide (PubChem CID 57005119) has the molecular formula C23H13ClF3N3O3 and a molecular weight of 471.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)pyrazole-1-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)pyrazole-1-carboxamide
PubChem CID57005119
Molecular FormulaC23H13ClF3N3O3
Molecular Weight471.82 g/mol
Exact Mass471.06
IUPAC Name4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)pyrazole-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)n1cc(-c2ccc(Cl)cc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H13ClF3N3O3/c24-15-5-1-13(2-6-15)18-12-30(29-21(18)14-3-7-16(25)8-4-14)22(31)28-17-9-10-19-20(11-17)33-23(26,27)32-19/h1-12H,(H,28,31)
InChIKeyYYELJBLTDSATDH-UHFFFAOYSA-N
XLogP6.41
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.82
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)pyrazole-1-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)pyrazole-1-carboxamide (CID 57005119) is 4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)pyrazole-1-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)pyrazole-1-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)pyrazole-1-carboxamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)n1cc(-c2ccc(Cl)cc2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)pyrazole-1-carboxamide?
The InChIKey is YYELJBLTDSATDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF3N3O3/c24-15-5-1-13(2-6-15)18-12-30(29-21(18)14-3-7-16(25)8-4-14)22(31)28-17-9-10-19-20(11-17)33-23(26,27)32-19/h1-12H,(H,28,31).
What are the key properties of 4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)pyrazole-1-carboxamide?
4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)pyrazole-1-carboxamide has a molecular weight of 471.82 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)pyrazole-1-carboxamide is sourced from PubChem (CID 57005119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).