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

C11H10Cl3N3OS — CID 11244666

IUPAC5-hydroxy-3-phenyl-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(c2ccccc2)CC1(O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl3N3OS/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)
InChIKeyXPYYSWLUCQDBMD-UHFFFAOYSA-N
MW338.65 g/mol
LogP2.40
Rot. Bonds1

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

5-hydroxy-3-phenyl-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide (PubChem CID 11244666) has the molecular formula C11H10Cl3N3OS and a molecular weight of 338.65 g/mol. Its IUPAC name is 5-hydroxy-3-phenyl-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name5-hydroxy-3-phenyl-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide
PubChem CID11244666
Molecular FormulaC11H10Cl3N3OS
Molecular Weight338.65 g/mol
Exact Mass336.96
IUPAC Name5-hydroxy-3-phenyl-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(c2ccccc2)CC1(O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl3N3OS/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)
InChIKeyXPYYSWLUCQDBMD-UHFFFAOYSA-N
XLogP2.40
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 52.40
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 5-hydroxy-3-phenyl-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide?
The IUPAC name of 5-hydroxy-3-phenyl-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide (CID 11244666) is 5-hydroxy-3-phenyl-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for 5-hydroxy-3-phenyl-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide?
The canonical SMILES for 5-hydroxy-3-phenyl-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide is NC(=S)N1N=C(c2ccccc2)CC1(O)C(Cl)(Cl)Cl.
What is the InChIKey of 5-hydroxy-3-phenyl-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide?
The InChIKey is XPYYSWLUCQDBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3N3OS/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).
What are the key properties of 5-hydroxy-3-phenyl-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide?
5-hydroxy-3-phenyl-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide has a molecular weight of 338.65 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-phenyl-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 11244666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).