1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol

C9H10N4O — CID 173053998

IUPAC1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol
SMILESC=CCC(O)c1[nH]nc2ncncc12
InChIInChI=1S/C9H10N4O/c1-2-3-7(14)8-6-4-10-5-11-9(6)13-12-8/h2,4-5,7,14H,1,3H2,(H,10,11,12,13)
InChIKeyVBUMCOXAYLBNFE-UHFFFAOYSA-N
MW190.21 g/mol
LogP0.96
Rot. Bonds3

About 1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol

1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol (PubChem CID 173053998) has the molecular formula C9H10N4O and a molecular weight of 190.21 g/mol. Its IUPAC name is 1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol
PubChem CID173053998
Molecular FormulaC9H10N4O
Molecular Weight190.21 g/mol
Exact Mass190.09
IUPAC Name1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol
SMILESC=CCC(O)c1[nH]nc2ncncc12
InChIInChI=1S/C9H10N4O/c1-2-3-7(14)8-6-4-10-5-11-9(6)13-12-8/h2,4-5,7,14H,1,3H2,(H,10,11,12,13)
InChIKeyVBUMCOXAYLBNFE-UHFFFAOYSA-N
XLogP0.96
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol?
The IUPAC name of 1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol (CID 173053998) is 1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol.
What is the SMILES notation for 1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol?
The canonical SMILES for 1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol is C=CCC(O)c1[nH]nc2ncncc12.
What is the InChIKey of 1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol?
The InChIKey is VBUMCOXAYLBNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O/c1-2-3-7(14)8-6-4-10-5-11-9(6)13-12-8/h2,4-5,7,14H,1,3H2,(H,10,11,12,13).
What are the key properties of 1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol?
1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol has a molecular weight of 190.21 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-en-1-ol is sourced from PubChem (CID 173053998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).