5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide

C10H9N3OS — CID 2723870

IUPAC5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(c2ccccc2)CC1=O
InChIInChI=1S/C10H9N3OS/c11-10(15)13-9(14)6-8(12-13)7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,15)
InChIKeyLQRTZZUNSKIADN-UHFFFAOYSA-N
MW219.27 g/mol
LogP0.87
Rot. Bonds1

About 5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide

5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide (PubChem CID 2723870) has the molecular formula C10H9N3OS and a molecular weight of 219.27 g/mol. Its IUPAC name is 5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide
PubChem CID2723870
Molecular FormulaC10H9N3OS
Molecular Weight219.27 g/mol
Exact Mass219.05
IUPAC Name5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(c2ccccc2)CC1=O
InChIInChI=1S/C10H9N3OS/c11-10(15)13-9(14)6-8(12-13)7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,15)
InChIKeyLQRTZZUNSKIADN-UHFFFAOYSA-N
XLogP0.87
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 50.87
H-Bond Donors ≤ 51
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 5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide?
The IUPAC name of 5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide (CID 2723870) is 5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for 5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide?
The canonical SMILES for 5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide is NC(=S)N1N=C(c2ccccc2)CC1=O.
What is the InChIKey of 5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide?
The InChIKey is LQRTZZUNSKIADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS/c11-10(15)13-9(14)6-8(12-13)7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,15).
What are the key properties of 5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide?
5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide has a molecular weight of 219.27 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 2723870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).