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

C11H9ClF3N3OS — CID 51403469

IUPAC(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C11H9ClF3N3OS/c12-7-3-1-6(2-4-7)8-5-10(19,11(13,14)15)18(17-8)9(16)20/h1-4,19H,5H2,(H2,16,20)/t10-/m1/s1
InChIKeyRAVGFZIANOJXFH-SNVBAGLBSA-N
MW323.73 g/mol
LogP2.24
Rot. Bonds1

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

(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide (PubChem CID 51403469) has the molecular formula C11H9ClF3N3OS and a molecular weight of 323.73 g/mol. Its IUPAC name is (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
PubChem CID51403469
Molecular FormulaC11H9ClF3N3OS
Molecular Weight323.73 g/mol
Exact Mass323.01
IUPAC Name(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C11H9ClF3N3OS/c12-7-3-1-6(2-4-7)8-5-10(19,11(13,14)15)18(17-8)9(16)20/h1-4,19H,5H2,(H2,16,20)/t10-/m1/s1
InChIKeyRAVGFZIANOJXFH-SNVBAGLBSA-N
XLogP2.24
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
The IUPAC name of (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide (CID 51403469) is (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
The canonical SMILES for (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide is NC(=S)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F.
What is the InChIKey of (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
The InChIKey is RAVGFZIANOJXFH-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H9ClF3N3OS/c12-7-3-1-6(2-4-7)8-5-10(19,11(13,14)15)18(17-8)9(16)20/h1-4,19H,5H2,(H2,16,20)/t10-/m1/s1.
What are the key properties of (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide has a molecular weight of 323.73 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 51403469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).