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

C23H15ClF3N3O3 — CID 14277380

IUPAC5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CC(c2ccc(F)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H15ClF3N3O3/c24-15-5-1-14(2-6-15)21-18(13-3-7-16(25)8-4-13)12-30(29-21)22(31)28-17-9-10-19-20(11-17)33-23(26,27)32-19/h1-11,18H,12H2,(H,28,31)
InChIKeyWWKDBGXZUXFVFB-UHFFFAOYSA-N
MW473.84 g/mol
LogP5.84
Rot. Bonds3

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

5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277380) has the molecular formula C23H15ClF3N3O3 and a molecular weight of 473.84 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277380
Molecular FormulaC23H15ClF3N3O3
Molecular Weight473.84 g/mol
Exact Mass473.08
IUPAC Name5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CC(c2ccc(F)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H15ClF3N3O3/c24-15-5-1-14(2-6-15)21-18(13-3-7-16(25)8-4-13)12-30(29-21)22(31)28-17-9-10-19-20(11-17)33-23(26,27)32-19/h1-11,18H,12H2,(H,28,31)
InChIKeyWWKDBGXZUXFVFB-UHFFFAOYSA-N
XLogP5.84
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.84
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 14277424
5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 21294707
5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 14277348
4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 14277283
4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide
CID 14277336
N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 171984919
5-(4-anilinophenyl)-N-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 14256918
N-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 21294628
N-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 19852175
(4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide
CID 99638084
(4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 92979239
4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrazole-1-carboxamide
CID 57114054

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 14277380) is 5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CC(c2ccc(F)cc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is WWKDBGXZUXFVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N3O3/c24-15-5-1-14(2-6-15)21-18(13-3-7-16(25)8-4-13)12-30(29-21)22(31)28-17-9-10-19-20(11-17)33-23(26,27)32-19/h1-11,18H,12H2,(H,28,31).
What are the key properties of 5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 473.84 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).