3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile

C8H6N6 — CID 169483639

IUPAC3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile
SMILESN#CC=Cc1[nH]nc2ncnc(N)c12
InChIInChI=1S/C8H6N6/c9-3-1-2-5-6-7(10)11-4-12-8(6)14-13-5/h1-2,4H,(H3,10,11,12,13,14)
InChIKeyFWPZQJGLFQOLDV-UHFFFAOYSA-N
MW186.18 g/mol
LogP0.47
Rot. Bonds1

About 3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile

3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile (PubChem CID 169483639) has the molecular formula C8H6N6 and a molecular weight of 186.18 g/mol. Its IUPAC name is 3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile
PubChem CID169483639
Molecular FormulaC8H6N6
Molecular Weight186.18 g/mol
Exact Mass186.07
IUPAC Name3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile
SMILESN#CC=Cc1[nH]nc2ncnc(N)c12
InChIInChI=1S/C8H6N6/c9-3-1-2-5-6-7(10)11-4-12-8(6)14-13-5/h1-2,4H,(H3,10,11,12,13,14)
InChIKeyFWPZQJGLFQOLDV-UHFFFAOYSA-N
XLogP0.47
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile (CID 169483639) is 3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile is N#CC=Cc1[nH]nc2ncnc(N)c12.
What is the InChIKey of 3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile?
The InChIKey is FWPZQJGLFQOLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6/c9-3-1-2-5-6-7(10)11-4-12-8(6)14-13-5/h1-2,4H,(H3,10,11,12,13,14).
What are the key properties of 3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile?
3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile has a molecular weight of 186.18 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 169483639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).