2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile

C8H7N5S — CID 42103954

IUPAC2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile
SMILESCn1ncc2c(SCC#N)ncnc21
InChIInChI=1S/C8H7N5S/c1-13-7-6(4-12-13)8(11-5-10-7)14-3-2-9/h4-5H,3H2,1H3
InChIKeyROGIYVJRFUNCEO-UHFFFAOYSA-N
MW205.25 g/mol
LogP0.98
Rot. Bonds2

About 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile

2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile (PubChem CID 42103954) has the molecular formula C8H7N5S and a molecular weight of 205.25 g/mol. Its IUPAC name is 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile
PubChem CID42103954
Molecular FormulaC8H7N5S
Molecular Weight205.25 g/mol
Exact Mass205.04
IUPAC Name2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile
SMILESCn1ncc2c(SCC#N)ncnc21
InChIInChI=1S/C8H7N5S/c1-13-7-6(4-12-13)8(11-5-10-7)14-3-2-9/h4-5H,3H2,1H3
InChIKeyROGIYVJRFUNCEO-UHFFFAOYSA-N
XLogP0.98
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile?
The IUPAC name of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile (CID 42103954) is 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile is Cn1ncc2c(SCC#N)ncnc21.
What is the InChIKey of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile?
The InChIKey is ROGIYVJRFUNCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5S/c1-13-7-6(4-12-13)8(11-5-10-7)14-3-2-9/h4-5H,3H2,1H3.
What are the key properties of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile?
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile has a molecular weight of 205.25 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile is sourced from PubChem (CID 42103954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).