2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile

C16H14N4S — CID 665776

IUPAC2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile
SMILESCc1cc(SCC#N)n2nc(C)c(-c3ccccc3)c2n1
InChIInChI=1S/C16H14N4S/c1-11-10-14(21-9-8-17)20-16(18-11)15(12(2)19-20)13-6-4-3-5-7-13/h3-7,10H,9H2,1-2H3
InChIKeyIKRWSIONZWYJSC-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.63
Rot. Bonds3

About 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile

2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile (PubChem CID 665776) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile
PubChem CID665776
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile
SMILESCc1cc(SCC#N)n2nc(C)c(-c3ccccc3)c2n1
InChIInChI=1S/C16H14N4S/c1-11-10-14(21-9-8-17)20-16(18-11)15(12(2)19-20)13-6-4-3-5-7-13/h3-7,10H,9H2,1-2H3
InChIKeyIKRWSIONZWYJSC-UHFFFAOYSA-N
XLogP3.63
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile?
The IUPAC name of 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile (CID 665776) is 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile is Cc1cc(SCC#N)n2nc(C)c(-c3ccccc3)c2n1.
What is the InChIKey of 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile?
The InChIKey is IKRWSIONZWYJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-11-10-14(21-9-8-17)20-16(18-11)15(12(2)19-20)13-6-4-3-5-7-13/h3-7,10H,9H2,1-2H3.
What are the key properties of 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile?
2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile has a molecular weight of 294.38 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetonitrile is sourced from PubChem (CID 665776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).