(3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide

C12H14F3N3OS — CID 163170075

IUPAC(3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide
SMILESC[C@]1(c2ccccc2)C[C@@](O)(C(F)(F)F)N(C(N)=S)N1
InChIInChI=1S/C12H14F3N3OS/c1-10(8-5-3-2-4-6-8)7-11(19,12(13,14)15)18(17-10)9(16)20/h2-6,17,19H,7H2,1H3,(H2,16,20)/t10-,11-/m1/s1
InChIKeyUZSJFPRHXZJBGC-GHMZBOCLSA-N
MW305.32 g/mol
LogP1.61
Rot. Bonds1

About (3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide

(3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide (PubChem CID 163170075) has the molecular formula C12H14F3N3OS and a molecular weight of 305.32 g/mol. Its IUPAC name is (3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name(3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide
PubChem CID163170075
Molecular FormulaC12H14F3N3OS
Molecular Weight305.32 g/mol
Exact Mass305.08
IUPAC Name(3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide
SMILESC[C@]1(c2ccccc2)C[C@@](O)(C(F)(F)F)N(C(N)=S)N1
InChIInChI=1S/C12H14F3N3OS/c1-10(8-5-3-2-4-6-8)7-11(19,12(13,14)15)18(17-10)9(16)20/h2-6,17,19H,7H2,1H3,(H2,16,20)/t10-,11-/m1/s1
InChIKeyUZSJFPRHXZJBGC-GHMZBOCLSA-N
XLogP1.61
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carboxamide
CID 26469778
(3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide
CID 163177220
(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
CID 51663168
(1,3,3-triphenylcyclobutyl)benzene
CID 101271353
1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone
CID 4742946
1-cyclopentyl-3-phenyl-3-(trifluoromethyl)diaziridine
CID 155405332
5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
CID 4243342
cis-(1R,2S)-2-methyl-2-phenylcyclopropan-1-ol
CID 121227035
4,4-difluoro-2-methyl-2-phenylpyrrolidine;hydrochloride
CID 115039892
[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-phenylphenyl)methanone
CID 4743410
(5S)-5-hydroxy-3-naphthalen-1-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
CID 51663176
1-cyclohexyl-3-phenyl-3-(trifluoromethyl)diaziridine
CID 155405334

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide?
The IUPAC name of (3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide (CID 163170075) is (3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide.
What is the SMILES notation for (3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide?
The canonical SMILES for (3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide is C[C@]1(c2ccccc2)C[C@@](O)(C(F)(F)F)N(C(N)=S)N1.
What is the InChIKey of (3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide?
The InChIKey is UZSJFPRHXZJBGC-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14F3N3OS/c1-10(8-5-3-2-4-6-8)7-11(19,12(13,14)15)18(17-10)9(16)20/h2-6,17,19H,7H2,1H3,(H2,16,20)/t10-,11-/m1/s1.
What are the key properties of (3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide?
(3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide has a molecular weight of 305.32 g/mol, XLogP of 1.61, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide is sourced from PubChem (CID 163170075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).