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

C15H13N5OS — CID 3117072

IUPAC4-(2,2-dicyano-1-phenylethyl)-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(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/h2-6,11,13,19H,1H3,(H2,18,22)
InChIKeyLGTLHGUAFIZIAO-UHFFFAOYSA-N
MW311.37 g/mol
LogP1.37
Rot. Bonds3

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

4-(2,2-dicyano-1-phenylethyl)-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 3117072) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-(2,2-dicyano-1-phenylethyl)-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-(2,2-dicyano-1-phenylethyl)-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID3117072
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name4-(2,2-dicyano-1-phenylethyl)-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(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/h2-6,11,13,19H,1H3,(H2,18,22)
InChIKeyLGTLHGUAFIZIAO-UHFFFAOYSA-N
XLogP1.37
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-Hydroxy-3-propyl-1H-pyrazol-4-yl)-phenyl-methyl]-malononitrile
CID 649523
6-hydroxy-5-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 127036155
[(3-hydroxy-5-methyl-1H-pyrazol-4-yl)(phenyl)methyl]propanedinitrile
CID 3576117
4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-hydroxy-3-methyl-1H-pyrazole-1-carbothioamide
CID 3733370
[(5-hydroxy-3-methyl-1H-pyrazol-4-yl)(2-methylphenyl)methyl]propanedinitrile
CID 2839335
4-(2,2-dicyano-1-phenylethyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 3674332
[(2-Fluorophenyl)(3-hydroxy-5-methylpyrazol-4-yl)methyl]methane-1,1-dicarbonit rile
CID 2839404
4-Benzyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide
CID 3303585
[(4-Fluorophenyl)(3-hydroxy-5-methylpyrazol-4-yl)methyl]methane-1,1-dicarbonit rile
CID 5338384
5-((5-Methyl-3-oxo-2,3-dihydro-1h-pyrazol-4-yl) (phenyl)methyl)-2-thioxodihydropyrimidine-4,6(1h,5h)-dione
CID 129857112
2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 719870
2-[(R)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 719871

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dicyano-1-phenylethyl)-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-(2,2-dicyano-1-phenylethyl)-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 3117072) is 4-(2,2-dicyano-1-phenylethyl)-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-(2,2-dicyano-1-phenylethyl)-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-(2,2-dicyano-1-phenylethyl)-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1C(c1ccccc1)C(C#N)C#N.
What is the InChIKey of 4-(2,2-dicyano-1-phenylethyl)-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is LGTLHGUAFIZIAO-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/h2-6,11,13,19H,1H3,(H2,18,22).
What are the key properties of 4-(2,2-dicyano-1-phenylethyl)-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-(2,2-dicyano-1-phenylethyl)-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 311.37 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dicyano-1-phenylethyl)-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 3117072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).