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

C11H9BrCl3N3OS — CID 15422052

IUPAC3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Br)cc2)CC1(O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9BrCl3N3OS/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)
InChIKeyWIFQHJUBZBTRFF-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.16
Rot. Bonds1

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

3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide (PubChem CID 15422052) has the molecular formula C11H9BrCl3N3OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide
PubChem CID15422052
Molecular FormulaC11H9BrCl3N3OS
Molecular Weight417.54 g/mol
Exact Mass414.87
IUPAC Name3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Br)cc2)CC1(O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9BrCl3N3OS/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)
InChIKeyWIFQHJUBZBTRFF-UHFFFAOYSA-N
XLogP3.16
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide?
The IUPAC name of 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide (CID 15422052) is 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide?
The canonical SMILES for 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide is NC(=S)N1N=C(c2ccc(Br)cc2)CC1(O)C(Cl)(Cl)Cl.
What is the InChIKey of 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide?
The InChIKey is WIFQHJUBZBTRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrCl3N3OS/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).
What are the key properties of 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide?
3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide has a molecular weight of 417.54 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 15422052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).