1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole

C25H18ClF5N2O2S — CID 19355300

IUPAC1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2nn(Cc3ccccc3)c(C(F)(F)C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H18ClF5N2O2S/c1-36(34,35)20-13-9-18(10-14-20)22-21(17-7-11-19(26)12-8-17)23(24(27,28)25(29,30)31)33(32-22)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyVJDHSROGOYECAL-UHFFFAOYSA-N
MW540.94 g/mol
LogP6.98
Rot. Bonds6

About 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole

1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole (PubChem CID 19355300) has the molecular formula C25H18ClF5N2O2S and a molecular weight of 540.94 g/mol. Its IUPAC name is 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
PubChem CID19355300
Molecular FormulaC25H18ClF5N2O2S
Molecular Weight540.94 g/mol
Exact Mass540.07
IUPAC Name1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2nn(Cc3ccccc3)c(C(F)(F)C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H18ClF5N2O2S/c1-36(34,35)20-13-9-18(10-14-20)22-21(17-7-11-19(26)12-8-17)23(24(27,28)25(29,30)31)33(32-22)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyVJDHSROGOYECAL-UHFFFAOYSA-N
XLogP6.98
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.94
LogP ≤ 56.98
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 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The IUPAC name of 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole (CID 19355300) is 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole.
What is the SMILES notation for 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The canonical SMILES for 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole is CS(=O)(=O)c1ccc(-c2nn(Cc3ccccc3)c(C(F)(F)C(F)(F)F)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The InChIKey is VJDHSROGOYECAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF5N2O2S/c1-36(34,35)20-13-9-18(10-14-20)22-21(17-7-11-19(26)12-8-17)23(24(27,28)25(29,30)31)33(32-22)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3.
What are the key properties of 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole has a molecular weight of 540.94 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole is sourced from PubChem (CID 19355300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).