4-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide

C24H15ClF5N3O2 — CID 14277416

IUPAC4-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(F)(F)C(F)(F)O2)N1CC(c2ccc(Cl)cc2)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C24H15ClF5N3O2/c25-15-5-1-13(2-6-15)18-12-33(32-21(18)14-3-7-16(26)8-4-14)22(34)31-17-9-10-20-19(11-17)23(27,28)24(29,30)35-20/h1-11,18H,12H2,(H,31,34)
InChIKeyMTMDJBHVYJWLLE-UHFFFAOYSA-N
MW507.85 g/mol
LogP6.59
Rot. Bonds3

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

4-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277416) has the molecular formula C24H15ClF5N3O2 and a molecular weight of 507.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277416
Molecular FormulaC24H15ClF5N3O2
Molecular Weight507.85 g/mol
Exact Mass507.08
IUPAC Name4-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(F)(F)C(F)(F)O2)N1CC(c2ccc(Cl)cc2)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C24H15ClF5N3O2/c25-15-5-1-13(2-6-15)18-12-33(32-21(18)14-3-7-16(26)8-4-14)22(34)31-17-9-10-20-19(11-17)23(27,28)24(29,30)35-20/h1-11,18H,12H2,(H,31,34)
InChIKeyMTMDJBHVYJWLLE-UHFFFAOYSA-N
XLogP6.59
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.85
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide (CID 14277416) is 4-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc2c(c1)C(F)(F)C(F)(F)O2)N1CC(c2ccc(Cl)cc2)C(c2ccc(F)cc2)=N1.
What is the InChIKey of 4-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is MTMDJBHVYJWLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF5N3O2/c25-15-5-1-13(2-6-15)18-12-33(32-21(18)14-3-7-16(26)8-4-14)22(34)31-17-9-10-20-19(11-17)23(27,28)24(29,30)35-20/h1-11,18H,12H2,(H,31,34).
What are the key properties of 4-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
4-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 507.85 g/mol, XLogP of 6.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).