5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile

C13H13N7S — CID 71698525

IUPAC5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile
SMILESCSc1c(C#N)c(N)nc2c(C#N)c(N3CCCC3)nn12
InChIInChI=1S/C13H13N7S/c1-21-13-8(6-14)10(16)17-11-9(7-15)12(18-20(11)13)19-4-2-3-5-19/h2-5H2,1H3,(H2,16,17)
InChIKeyNZMQWKQZJABUIL-UHFFFAOYSA-N
MW299.36 g/mol
LogP1.38
Rot. Bonds2

About 5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile

5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile (PubChem CID 71698525) has the molecular formula C13H13N7S and a molecular weight of 299.36 g/mol. Its IUPAC name is 5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile.

Molecular Properties

Compound Name5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile
PubChem CID71698525
Molecular FormulaC13H13N7S
Molecular Weight299.36 g/mol
Exact Mass299.10
IUPAC Name5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile
SMILESCSc1c(C#N)c(N)nc2c(C#N)c(N3CCCC3)nn12
InChIInChI=1S/C13H13N7S/c1-21-13-8(6-14)10(16)17-11-9(7-15)12(18-20(11)13)19-4-2-3-5-19/h2-5H2,1H3,(H2,16,17)
InChIKeyNZMQWKQZJABUIL-UHFFFAOYSA-N
XLogP1.38
TPSA107.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile?
The IUPAC name of 5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile (CID 71698525) is 5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile.
What is the SMILES notation for 5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile?
The canonical SMILES for 5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile is CSc1c(C#N)c(N)nc2c(C#N)c(N3CCCC3)nn12.
What is the InChIKey of 5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile?
The InChIKey is NZMQWKQZJABUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7S/c1-21-13-8(6-14)10(16)17-11-9(7-15)12(18-20(11)13)19-4-2-3-5-19/h2-5H2,1H3,(H2,16,17).
What are the key properties of 5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile?
5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile has a molecular weight of 299.36 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-methylsulfanyl-2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile is sourced from PubChem (CID 71698525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).