3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C8H7N5 — CID 22145336

IUPAC3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC#Cc1[nH]nc2ncnc(N)c12
InChIInChI=1S/C8H7N5/c1-2-3-5-6-7(9)10-4-11-8(6)13-12-5/h4H,1H3,(H3,9,10,11,12,13)
InChIKeyGVOMFFYDGFXDHE-UHFFFAOYSA-N
MW173.18 g/mol
LogP0.31
Rot. Bonds

About 3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 22145336) has the molecular formula C8H7N5 and a molecular weight of 173.18 g/mol. Its IUPAC name is 3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID22145336
Molecular FormulaC8H7N5
Molecular Weight173.18 g/mol
Exact Mass173.07
IUPAC Name3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC#Cc1[nH]nc2ncnc(N)c12
InChIInChI=1S/C8H7N5/c1-2-3-5-6-7(9)10-4-11-8(6)13-12-5/h4H,1H3,(H3,9,10,11,12,13)
InChIKeyGVOMFFYDGFXDHE-UHFFFAOYSA-N
XLogP0.31
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 22145336) is 3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine is CC#Cc1[nH]nc2ncnc(N)c12.
What is the InChIKey of 3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GVOMFFYDGFXDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5/c1-2-3-5-6-7(9)10-4-11-8(6)13-12-5/h4H,1H3,(H3,9,10,11,12,13).
What are the key properties of 3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 173.18 g/mol, XLogP of 0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22145336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).