(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide

C11H10F3N3OS — CID 51663168

IUPAC(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C11H10F3N3OS/c12-11(13,14)10(18)6-8(16-17(10)9(15)19)7-4-2-1-3-5-7/h1-5,18H,6H2,(H2,15,19)/t10-/m1/s1
InChIKeyPQWOMPWOUBNGJD-SNVBAGLBSA-N
MW289.28 g/mol
LogP1.59
Rot. Bonds1

About (5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide

(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide (PubChem CID 51663168) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is (5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
PubChem CID51663168
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC Name(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C11H10F3N3OS/c12-11(13,14)10(18)6-8(16-17(10)9(15)19)7-4-2-1-3-5-7/h1-5,18H,6H2,(H2,15,19)/t10-/m1/s1
InChIKeyPQWOMPWOUBNGJD-SNVBAGLBSA-N
XLogP1.59
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.59
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

(2-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanethione
CID 2876890
(5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
CID 51663176
(4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7370875
(4-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 46741871
(2R)-2-hydroxy-1-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 7389859
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 1366647
(2R)-2-hydroxy-1-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 7389861
ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
CID 3147075
5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
CID 4243342
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7290096
tert-butyl 2-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
CID 40634681
3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide
CID 15422052

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
The IUPAC name of (5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide (CID 51663168) is (5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for (5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
The canonical SMILES for (5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide is NC(=S)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)F.
What is the InChIKey of (5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
The InChIKey is PQWOMPWOUBNGJD-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H10F3N3OS/c12-11(13,14)10(18)6-8(16-17(10)9(15)19)7-4-2-1-3-5-7/h1-5,18H,6H2,(H2,15,19)/t10-/m1/s1.
What are the key properties of (5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide has a molecular weight of 289.28 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 51663168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).