3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile

C9H14N4S — CID 62403772

IUPAC3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile
SMILESCNC(C#N)CSc1cc(C)nn1C
InChIInChI=1S/C9H14N4S/c1-7-4-9(13(3)12-7)14-6-8(5-10)11-2/h4,8,11H,6H2,1-3H3
InChIKeyXRMXMNWTXJBSCE-UHFFFAOYSA-N
MW210.31 g/mol
LogP0.93
Rot. Bonds4

About 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile

3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile (PubChem CID 62403772) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile.

Molecular Properties

Compound Name3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile
PubChem CID62403772
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile
SMILESCNC(C#N)CSc1cc(C)nn1C
InChIInChI=1S/C9H14N4S/c1-7-4-9(13(3)12-7)14-6-8(5-10)11-2/h4,8,11H,6H2,1-3H3
InChIKeyXRMXMNWTXJBSCE-UHFFFAOYSA-N
XLogP0.93
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile?
The IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile (CID 62403772) is 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile.
What is the SMILES notation for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile?
The canonical SMILES for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile is CNC(C#N)CSc1cc(C)nn1C.
What is the InChIKey of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile?
The InChIKey is XRMXMNWTXJBSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c1-7-4-9(13(3)12-7)14-6-8(5-10)11-2/h4,8,11H,6H2,1-3H3.
What are the key properties of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile?
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile has a molecular weight of 210.31 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile is sourced from PubChem (CID 62403772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).