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

C25H17ClF5N3O2 — CID 21294732

IUPAC4-(4-chlorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
SMILESCc1ccc(C2=NN(C(=O)Nc3cc(F)c4c(c3)C(F)(F)C(F)(F)O4)CC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H17ClF5N3O2/c1-13-2-4-15(5-3-13)21-18(14-6-8-16(26)9-7-14)12-34(33-21)23(35)32-17-10-19-22(20(27)11-17)36-25(30,31)24(19,28)29/h2-11,18H,12H2,1H3,(H,32,35)
InChIKeyQMIFKTINEJIHEP-UHFFFAOYSA-N
MW521.87 g/mol
LogP6.90
Rot. Bonds3

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

4-(4-chlorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 21294732) has the molecular formula C25H17ClF5N3O2 and a molecular weight of 521.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID21294732
Molecular FormulaC25H17ClF5N3O2
Molecular Weight521.87 g/mol
Exact Mass521.09
IUPAC Name4-(4-chlorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
SMILESCc1ccc(C2=NN(C(=O)Nc3cc(F)c4c(c3)C(F)(F)C(F)(F)O4)CC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H17ClF5N3O2/c1-13-2-4-15(5-3-13)21-18(14-6-8-16(26)9-7-14)12-34(33-21)23(35)32-17-10-19-22(20(27)11-17)36-25(30,31)24(19,28)29/h2-11,18H,12H2,1H3,(H,32,35)
InChIKeyQMIFKTINEJIHEP-UHFFFAOYSA-N
XLogP6.90
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.87
LogP ≤ 56.90
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-methylphenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide (CID 21294732) is 4-(4-chlorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide is Cc1ccc(C2=NN(C(=O)Nc3cc(F)c4c(c3)C(F)(F)C(F)(F)O4)CC2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is QMIFKTINEJIHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF5N3O2/c1-13-2-4-15(5-3-13)21-18(14-6-8-16(26)9-7-14)12-34(33-21)23(35)32-17-10-19-22(20(27)11-17)36-25(30,31)24(19,28)29/h2-11,18H,12H2,1H3,(H,32,35).
What are the key properties of 4-(4-chlorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
4-(4-chlorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 521.87 g/mol, XLogP of 6.90, 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-methylphenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 21294732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).