3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide

C24H13ClF5N3O2 — CID 57065633

IUPAC3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide
SMILESO=C(Nc1cc(F)c2c(c1)C(F)(F)C(F)(F)O2)n1cc(-c2ccccc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C24H13ClF5N3O2/c25-15-8-6-14(7-9-15)20-17(13-4-2-1-3-5-13)12-33(32-20)22(34)31-16-10-18-21(19(26)11-16)35-24(29,30)23(18,27)28/h1-12H,(H,31,34)
InChIKeyKJVGXRKUGYIJEY-UHFFFAOYSA-N
MW505.83 g/mol
LogP7.17
Rot. Bonds3

About 3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide

3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide (PubChem CID 57065633) has the molecular formula C24H13ClF5N3O2 and a molecular weight of 505.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide
PubChem CID57065633
Molecular FormulaC24H13ClF5N3O2
Molecular Weight505.83 g/mol
Exact Mass505.06
IUPAC Name3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide
SMILESO=C(Nc1cc(F)c2c(c1)C(F)(F)C(F)(F)O2)n1cc(-c2ccccc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C24H13ClF5N3O2/c25-15-8-6-14(7-9-15)20-17(13-4-2-1-3-5-13)12-33(32-20)22(34)31-16-10-18-21(19(26)11-16)35-24(29,30)23(18,27)28/h1-12H,(H,31,34)
InChIKeyKJVGXRKUGYIJEY-UHFFFAOYSA-N
XLogP7.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.83
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide
CID 57190334
N-[4-(4-chlorophenoxy)phenyl]-3-(4-fluorophenyl)-4-phenylpyrazole-1-carboxamide
CID 57211760
3-(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-4-phenylpyrazole-1-carboxamide
CID 57319763
4-(3-fluorophenyl)-3-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)pyrazole-1-carboxamide
CID 56990733
3-(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
CID 57111578
3-(4-chlorophenyl)-4-phenyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide
CID 57078314
3-(4-chlorophenyl)-N-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-(4-fluorophenyl)pyrazole-1-carboxamide
CID 57205191
3-(4-chlorophenyl)-4-(4-methylphenyl)-N-(4-phenoxyphenyl)pyrazole-1-carboxamide
CID 57036576
3,4-bis(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide
CID 56984935
3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
CID 57012967
3,4-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)pyrazole-1-carboxamide
CID 57265619
3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
CID 57227443

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide (CID 57065633) is 3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide is O=C(Nc1cc(F)c2c(c1)C(F)(F)C(F)(F)O2)n1cc(-c2ccccc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide?
The InChIKey is KJVGXRKUGYIJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF5N3O2/c25-15-8-6-14(7-9-15)20-17(13-4-2-1-3-5-13)12-33(32-20)22(34)31-16-10-18-21(19(26)11-16)35-24(29,30)23(18,27)28/h1-12H,(H,31,34).
What are the key properties of 3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide?
3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide has a molecular weight of 505.83 g/mol, XLogP of 7.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide is sourced from PubChem (CID 57065633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).