(2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione

C17H13F3N2O2S — CID 2876890

IUPAC(2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione
SMILESOc1ccccc1C(=S)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)16(24)10-13(11-6-2-1-3-7-11)21-22(16)15(25)12-8-4-5-9-14(12)23/h1-9,23-24H,10H2
InChIKeyZABDBVAQPMPGBL-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.43
Rot. Bonds2

About (2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione

(2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione (PubChem CID 2876890) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is (2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione.

Molecular Properties

Compound Name(2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione
PubChem CID2876890
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name(2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione
SMILESOc1ccccc1C(=S)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)16(24)10-13(11-6-2-1-3-7-11)21-22(16)15(25)12-8-4-5-9-14(12)23/h1-9,23-24H,10H2
InChIKeyZABDBVAQPMPGBL-UHFFFAOYSA-N
XLogP3.43
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_C(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione?
The IUPAC name of (2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione (CID 2876890) is (2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione.
What is the SMILES notation for (2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione?
The canonical SMILES for (2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione is Oc1ccccc1C(=S)N1N=C(c2ccccc2)CC1(O)C(F)(F)F.
What is the InChIKey of (2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione?
The InChIKey is ZABDBVAQPMPGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c18-17(19,20)16(24)10-13(11-6-2-1-3-7-11)21-22(16)15(25)12-8-4-5-9-14(12)23/h1-9,23-24H,10H2.
What are the key properties of (2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione?
(2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione has a molecular weight of 366.36 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione is sourced from PubChem (CID 2876890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).