4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile

C13H22N4S — CID 55071060

IUPAC4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCSc1cc(C)nn1C
InChIInChI=1S/C13H22N4S/c1-5-7-15-13(3,10-14)6-8-18-12-9-11(2)16-17(12)4/h9,15H,5-8H2,1-4H3
InChIKeyCBGLRDKKPVJKKB-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.49
Rot. Bonds7

About 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile

4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile (PubChem CID 55071060) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile
PubChem CID55071060
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCSc1cc(C)nn1C
InChIInChI=1S/C13H22N4S/c1-5-7-15-13(3,10-14)6-8-18-12-9-11(2)16-17(12)4/h9,15H,5-8H2,1-4H3
InChIKeyCBGLRDKKPVJKKB-UHFFFAOYSA-N
XLogP2.49
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile?
The IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile (CID 55071060) is 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile is CCCNC(C)(C#N)CCSc1cc(C)nn1C.
What is the InChIKey of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile?
The InChIKey is CBGLRDKKPVJKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-5-7-15-13(3,10-14)6-8-18-12-9-11(2)16-17(12)4/h9,15H,5-8H2,1-4H3.
What are the key properties of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile?
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile has a molecular weight of 266.41 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile is sourced from PubChem (CID 55071060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).