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

C24H18ClF5N2O2S — CID 118432043

IUPAC2-(3-chlorophenyl)-3-[3-(4-methylsulfonylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(-c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C24H18ClF5N2O2S/c1-35(33,34)20-10-8-15(9-11-20)16-4-2-5-17(12-16)21-14-22(23(26,27)24(28,29)30)31-32(21)19-7-3-6-18(25)13-19/h2-13,21H,14H2,1H3
InChIKeyJWUDZQCUXOZLFT-UHFFFAOYSA-N
MW528.93 g/mol
LogP6.92
Rot. Bonds5

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

2-(3-chlorophenyl)-3-[3-(4-methylsulfonylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole (PubChem CID 118432043) has the molecular formula C24H18ClF5N2O2S and a molecular weight of 528.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-[3-(4-methylsulfonylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-[3-(4-methylsulfonylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole
PubChem CID118432043
Molecular FormulaC24H18ClF5N2O2S
Molecular Weight528.93 g/mol
Exact Mass528.07
IUPAC Name2-(3-chlorophenyl)-3-[3-(4-methylsulfonylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(-c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C24H18ClF5N2O2S/c1-35(33,34)20-10-8-15(9-11-20)16-4-2-5-17(12-16)21-14-22(23(26,27)24(28,29)30)31-32(21)19-7-3-6-18(25)13-19/h2-13,21H,14H2,1H3
InChIKeyJWUDZQCUXOZLFT-UHFFFAOYSA-N
XLogP6.92
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.93
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)-3-[3-(4-methylsulfonylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
The IUPAC name of 2-(3-chlorophenyl)-3-[3-(4-methylsulfonylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole (CID 118432043) is 2-(3-chlorophenyl)-3-[3-(4-methylsulfonylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole.
What is the SMILES notation for 2-(3-chlorophenyl)-3-[3-(4-methylsulfonylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
The canonical SMILES for 2-(3-chlorophenyl)-3-[3-(4-methylsulfonylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole is CS(=O)(=O)c1ccc(-c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3cccc(Cl)c3)c2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-3-[3-(4-methylsulfonylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
The InChIKey is JWUDZQCUXOZLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF5N2O2S/c1-35(33,34)20-10-8-15(9-11-20)16-4-2-5-17(12-16)21-14-22(23(26,27)24(28,29)30)31-32(21)19-7-3-6-18(25)13-19/h2-13,21H,14H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-3-[3-(4-methylsulfonylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
2-(3-chlorophenyl)-3-[3-(4-methylsulfonylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole has a molecular weight of 528.93 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-[3-(4-methylsulfonylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole is sourced from PubChem (CID 118432043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).