(5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide

C15H12F3N3OS — CID 51663176

IUPAC(5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(c2cccc3ccccc23)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C15H12F3N3OS/c16-15(17,18)14(22)8-12(20-21(14)13(19)23)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,22H,8H2,(H2,19,23)/t14-/m0/s1
InChIKeyDTAOSKOVTHQZOK-AWEZNQCLSA-N
MW339.34 g/mol
LogP2.74
Rot. Bonds1

About (5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide

(5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide (PubChem CID 51663176) has the molecular formula C15H12F3N3OS and a molecular weight of 339.34 g/mol. Its IUPAC name is (5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name(5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
PubChem CID51663176
Molecular FormulaC15H12F3N3OS
Molecular Weight339.34 g/mol
Exact Mass339.07
IUPAC Name(5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(c2cccc3ccccc23)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C15H12F3N3OS/c16-15(17,18)14(22)8-12(20-21(14)13(19)23)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,22H,8H2,(H2,19,23)/t14-/m0/s1
InChIKeyDTAOSKOVTHQZOK-AWEZNQCLSA-N
XLogP2.74
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
CID 51663168
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4873394
5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
CID 4243342
(3R)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40792983
(3S)-5-(2-hydroxyphenyl)-2-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 136677513
(2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione
CID 2876890
3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
CID 66488142
ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
CID 3147075
(3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 136716125
(4-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 46741871
1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 778278
(2R)-2-hydroxy-1-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 7389859

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
The IUPAC name of (5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide (CID 51663176) is (5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for (5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
The canonical SMILES for (5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide is NC(=S)N1N=C(c2cccc3ccccc23)C[C@]1(O)C(F)(F)F.
What is the InChIKey of (5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
The InChIKey is DTAOSKOVTHQZOK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12F3N3OS/c16-15(17,18)14(22)8-12(20-21(14)13(19)23)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,22H,8H2,(H2,19,23)/t14-/m0/s1.
What are the key properties of (5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
(5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide has a molecular weight of 339.34 g/mol, XLogP of 2.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 51663176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).