4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile

C12H9F3N4S — CID 7019347

IUPAC4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCc1c(-c2cc(C(F)(F)F)[nH]c(=S)c2C#N)cnn1C
InChIInChI=1S/C12H9F3N4S/c1-6-9(5-17-19(6)2)7-3-10(12(13,14)15)18-11(20)8(7)4-16/h3,5H,1-2H3,(H,18,20)
InChIKeyVSHSEVMTGLOVQR-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.34
Rot. Bonds1

About 4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile

4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 7019347) has the molecular formula C12H9F3N4S and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
PubChem CID7019347
Molecular FormulaC12H9F3N4S
Molecular Weight298.29 g/mol
Exact Mass298.05
IUPAC Name4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCc1c(-c2cc(C(F)(F)F)[nH]c(=S)c2C#N)cnn1C
InChIInChI=1S/C12H9F3N4S/c1-6-9(5-17-19(6)2)7-3-10(12(13,14)15)18-11(20)8(7)4-16/h3,5H,1-2H3,(H,18,20)
InChIKeyVSHSEVMTGLOVQR-UHFFFAOYSA-N
XLogP3.34
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 7019347) is 4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile is Cc1c(-c2cc(C(F)(F)F)[nH]c(=S)c2C#N)cnn1C.
What is the InChIKey of 4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is VSHSEVMTGLOVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4S/c1-6-9(5-17-19(6)2)7-3-10(12(13,14)15)18-11(20)8(7)4-16/h3,5H,1-2H3,(H,18,20).
What are the key properties of 4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 298.29 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 7019347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).