2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile

C9H10F3N3S — CID 103371232

IUPAC2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
SMILESCc1cc(SCC(C#N)C(F)(F)F)n(C)n1
InChIInChI=1S/C9H10F3N3S/c1-6-3-8(15(2)14-6)16-5-7(4-13)9(10,11)12/h3,7H,5H2,1-2H3
InChIKeyZEHLQJMKMPHRFZ-UHFFFAOYSA-N
MW249.26 g/mol
LogP2.52
Rot. Bonds3

About 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile

2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103371232) has the molecular formula C9H10F3N3S and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
PubChem CID103371232
Molecular FormulaC9H10F3N3S
Molecular Weight249.26 g/mol
Exact Mass249.05
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
SMILESCc1cc(SCC(C#N)C(F)(F)F)n(C)n1
InChIInChI=1S/C9H10F3N3S/c1-6-3-8(15(2)14-6)16-5-7(4-13)9(10,11)12/h3,7H,5H2,1-2H3
InChIKeyZEHLQJMKMPHRFZ-UHFFFAOYSA-N
XLogP2.52
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile (CID 103371232) is 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile is Cc1cc(SCC(C#N)C(F)(F)F)n(C)n1.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is ZEHLQJMKMPHRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3S/c1-6-3-8(15(2)14-6)16-5-7(4-13)9(10,11)12/h3,7H,5H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 249.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103371232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).