4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide

C15H13N5OS — CID 3674332

IUPAC4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)C1C(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C15H13N5OS/c1-9-12(14(21)20(19-9)15(18)22)13(11(7-16)8-17)10-5-3-2-4-6-10/h2-6,11-13H,1H3,(H2,18,22)
InChIKeyQGDSBAZTFOEGPW-UHFFFAOYSA-N
MW311.37 g/mol
LogP1.51
Rot. Bonds3

About 4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide

4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (PubChem CID 3674332) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
PubChem CID3674332
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)C1C(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C15H13N5OS/c1-9-12(14(21)20(19-9)15(18)22)13(11(7-16)8-17)10-5-3-2-4-6-10/h2-6,11-13H,1H3,(H2,18,22)
InChIKeyQGDSBAZTFOEGPW-UHFFFAOYSA-N
XLogP1.51
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The IUPAC name of 4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (CID 3674332) is 4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for 4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The canonical SMILES for 4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is CC1=NN(C(N)=S)C(=O)C1C(c1ccccc1)C(C#N)C#N.
What is the InChIKey of 4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The InChIKey is QGDSBAZTFOEGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c1-9-12(14(21)20(19-9)15(18)22)13(11(7-16)8-17)10-5-3-2-4-6-10/h2-6,11-13H,1H3,(H2,18,22).
What are the key properties of 4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide has a molecular weight of 311.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 3674332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).