2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole

C24H18ClF5N2OS — CID 142733545

IUPAC2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole
SMILESCS(=O)c1ccccc1-c1ccc(C2CC(C(F)(F)C(F)(F)F)=NN2c2ccccc2Cl)cc1
InChIInChI=1S/C24H18ClF5N2OS/c1-34(33)21-9-5-2-6-17(21)15-10-12-16(13-11-15)20-14-22(23(26,27)24(28,29)30)31-32(20)19-8-4-3-7-18(19)25/h2-13,20H,14H2,1H3
InChIKeyYSYYWOINKVSJMT-UHFFFAOYSA-N
MW512.93 g/mol
LogP7.25
Rot. Bonds5

About 2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole

2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole (PubChem CID 142733545) has the molecular formula C24H18ClF5N2OS and a molecular weight of 512.93 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole
PubChem CID142733545
Molecular FormulaC24H18ClF5N2OS
Molecular Weight512.93 g/mol
Exact Mass512.07
IUPAC Name2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole
SMILESCS(=O)c1ccccc1-c1ccc(C2CC(C(F)(F)C(F)(F)F)=NN2c2ccccc2Cl)cc1
InChIInChI=1S/C24H18ClF5N2OS/c1-34(33)21-9-5-2-6-17(21)15-10-12-16(13-11-15)20-14-22(23(26,27)24(28,29)30)31-32(20)19-8-4-3-7-18(19)25/h2-13,20H,14H2,1H3
InChIKeyYSYYWOINKVSJMT-UHFFFAOYSA-N
XLogP7.25
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.93
LogP ≤ 57.25
H-Bond Donors ≤ 50
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 2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
The IUPAC name of 2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole (CID 142733545) is 2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
The canonical SMILES for 2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole is CS(=O)c1ccccc1-c1ccc(C2CC(C(F)(F)C(F)(F)F)=NN2c2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
The InChIKey is YSYYWOINKVSJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF5N2OS/c1-34(33)21-9-5-2-6-17(21)15-10-12-16(13-11-15)20-14-22(23(26,27)24(28,29)30)31-32(20)19-8-4-3-7-18(19)25/h2-13,20H,14H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole has a molecular weight of 512.93 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole is sourced from PubChem (CID 142733545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).