5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole

C21H21F4N3O2S — CID 90902212

IUPAC5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole
SMILESCn1nc(-c2cccc(C(C)(C)N(CC(F)(F)F)S(=O)O)c2)cc1-c1ccc(F)cc1
InChIInChI=1S/C21H21F4N3O2S/c1-20(2,28(31(29)30)13-21(23,24)25)16-6-4-5-15(11-16)18-12-19(27(3)26-18)14-7-9-17(22)10-8-14/h4-12H,13H2,1-3H3,(H,29,30)
InChIKeyUTLGATVZPMIPQR-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.13
Rot. Bonds6

About 5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole

5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole (PubChem CID 90902212) has the molecular formula C21H21F4N3O2S and a molecular weight of 455.48 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole
PubChem CID90902212
Molecular FormulaC21H21F4N3O2S
Molecular Weight455.48 g/mol
Exact Mass455.13
IUPAC Name5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole
SMILESCn1nc(-c2cccc(C(C)(C)N(CC(F)(F)F)S(=O)O)c2)cc1-c1ccc(F)cc1
InChIInChI=1S/C21H21F4N3O2S/c1-20(2,28(31(29)30)13-21(23,24)25)16-6-4-5-15(11-16)18-12-19(27(3)26-18)14-7-9-17(22)10-8-14/h4-12H,13H2,1-3H3,(H,29,30)
InChIKeyUTLGATVZPMIPQR-UHFFFAOYSA-N
XLogP5.13
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole?
The IUPAC name of 5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole (CID 90902212) is 5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole.
What is the SMILES notation for 5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole?
The canonical SMILES for 5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole is Cn1nc(-c2cccc(C(C)(C)N(CC(F)(F)F)S(=O)O)c2)cc1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole?
The InChIKey is UTLGATVZPMIPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O2S/c1-20(2,28(31(29)30)13-21(23,24)25)16-6-4-5-15(11-16)18-12-19(27(3)26-18)14-7-9-17(22)10-8-14/h4-12H,13H2,1-3H3,(H,29,30).
What are the key properties of 5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole?
5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole has a molecular weight of 455.48 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-methyl-3-[3-[2-[sulfino(2,2,2-trifluoroethyl)amino]propan-2-yl]phenyl]pyrazole is sourced from PubChem (CID 90902212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).