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

C11H9BrF3N3OS — CID 51403472

IUPAC(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C11H9BrF3N3OS/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-/m0/s1
InChIKeyUWONDNDOKSNSSD-JTQLQIEISA-N
MW368.18 g/mol
LogP2.35
Rot. Bonds1

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

(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide (PubChem CID 51403472) has the molecular formula C11H9BrF3N3OS and a molecular weight of 368.18 g/mol. Its IUPAC name is (5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
PubChem CID51403472
Molecular FormulaC11H9BrF3N3OS
Molecular Weight368.18 g/mol
Exact Mass366.96
IUPAC Name(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C11H9BrF3N3OS/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-/m0/s1
InChIKeyUWONDNDOKSNSSD-JTQLQIEISA-N
XLogP2.35
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 52.35
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 (5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
The IUPAC name of (5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide (CID 51403472) is (5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for (5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
The canonical SMILES for (5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide is NC(=S)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F.
What is the InChIKey of (5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
The InChIKey is UWONDNDOKSNSSD-JTQLQIEISA-N. The full InChI is InChI=1S/C11H9BrF3N3OS/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-/m0/s1.
What are the key properties of (5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide?
(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide has a molecular weight of 368.18 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 51403472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).