2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid

C7H6N4O2 — CID 66698896

IUPAC2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid
SMILESO=C(O)Cc1[nH]nc2ncncc12
InChIInChI=1S/C7H6N4O2/c12-6(13)1-5-4-2-8-3-9-7(4)11-10-5/h2-3H,1H2,(H,12,13)(H,8,9,10,11)
InChIKeyCWKSVOPHDPFOTI-UHFFFAOYSA-N
MW178.15 g/mol
LogP-0.02
Rot. Bonds2

About 2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid

2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid (PubChem CID 66698896) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid
PubChem CID66698896
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid
SMILESO=C(O)Cc1[nH]nc2ncncc12
InChIInChI=1S/C7H6N4O2/c12-6(13)1-5-4-2-8-3-9-7(4)11-10-5/h2-3H,1H2,(H,12,13)(H,8,9,10,11)
InChIKeyCWKSVOPHDPFOTI-UHFFFAOYSA-N
XLogP-0.02
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid?
The IUPAC name of 2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid (CID 66698896) is 2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid.
What is the SMILES notation for 2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid?
The canonical SMILES for 2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid is O=C(O)Cc1[nH]nc2ncncc12.
What is the InChIKey of 2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid?
The InChIKey is CWKSVOPHDPFOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c12-6(13)1-5-4-2-8-3-9-7(4)11-10-5/h2-3H,1H2,(H,12,13)(H,8,9,10,11).
What are the key properties of 2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid?
2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid has a molecular weight of 178.15 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)acetic acid is sourced from PubChem (CID 66698896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).