2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C25H20ClF6N3O3S — CID 118431750

IUPAC2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)c1cccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)c1N
InChIInChI=1S/C25H20ClF6N3O3S/c1-39(37,38)20-8-4-5-16(22(20)33)14-9-11-15(12-10-14)19-13-21(23(36,24(27,28)29)25(30,31)32)34-35(19)18-7-3-2-6-17(18)26/h2-12,19,36H,13,33H2,1H3
InChIKeyLFRUFKHKGAAHIQ-UHFFFAOYSA-N
MW591.96 g/mol
LogP6.16
Rot. Bonds5

About 2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118431750) has the molecular formula C25H20ClF6N3O3S and a molecular weight of 591.96 g/mol. Its IUPAC name is 2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118431750
Molecular FormulaC25H20ClF6N3O3S
Molecular Weight591.96 g/mol
Exact Mass591.08
IUPAC Name2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)c1cccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)c1N
InChIInChI=1S/C25H20ClF6N3O3S/c1-39(37,38)20-8-4-5-16(22(20)33)14-9-11-15(12-10-14)19-13-21(23(36,24(27,28)29)25(30,31)32)34-35(19)18-7-3-2-6-17(18)26/h2-12,19,36H,13,33H2,1H3
InChIKeyLFRUFKHKGAAHIQ-UHFFFAOYSA-N
XLogP6.16
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.96
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118431750) is 2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CS(=O)(=O)c1cccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)c1N.
What is the InChIKey of 2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is LFRUFKHKGAAHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF6N3O3S/c1-39(37,38)20-8-4-5-16(22(20)33)14-9-11-15(12-10-14)19-13-21(23(36,24(27,28)29)25(30,31)32)34-35(19)18-7-3-2-6-17(18)26/h2-12,19,36H,13,33H2,1H3.
What are the key properties of 2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 591.96 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118431750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).