2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile

C7H5N5O — CID 136748566

IUPAC2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile
SMILESN#CCc1[nH]nc2nc[nH]c(=O)c12
InChIInChI=1S/C7H5N5O/c8-2-1-4-5-6(12-11-4)9-3-10-7(5)13/h3H,1H2,(H2,9,10,11,12,13)
InChIKeyXKJOROWTIASZRD-UHFFFAOYSA-N
MW175.15 g/mol
LogP-0.29
Rot. Bonds1

About 2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile

2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile (PubChem CID 136748566) has the molecular formula C7H5N5O and a molecular weight of 175.15 g/mol. Its IUPAC name is 2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile
PubChem CID136748566
Molecular FormulaC7H5N5O
Molecular Weight175.15 g/mol
Exact Mass175.05
IUPAC Name2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile
SMILESN#CCc1[nH]nc2nc[nH]c(=O)c12
InChIInChI=1S/C7H5N5O/c8-2-1-4-5-6(12-11-4)9-3-10-7(5)13/h3H,1H2,(H2,9,10,11,12,13)
InChIKeyXKJOROWTIASZRD-UHFFFAOYSA-N
XLogP-0.29
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Cyanopyrazolo[3,4-d]pyrimidine-4-one
CID 135493780
3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135780309
3-(2,2,2-Trifluoroethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 137106907
3-amino-N-methyl-5-propyl-1H-pyrazole-4-carboxamide
CID 91038562
3-Ethyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 136364781
3-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 136364797
3-Cyclohexyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136409263
3-(4-Aminobut-2-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136462338
3-(4-Hydroxybut-2-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136462349
3-Propan-2-yl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136748563
Ethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 142083807
3-Ethyl-6-pyrrolidin-1-yl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 156219098

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile?
The IUPAC name of 2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile (CID 136748566) is 2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile?
The canonical SMILES for 2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile is N#CCc1[nH]nc2nc[nH]c(=O)c12.
What is the InChIKey of 2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile?
The InChIKey is XKJOROWTIASZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O/c8-2-1-4-5-6(12-11-4)9-3-10-7(5)13/h3H,1H2,(H2,9,10,11,12,13).
What are the key properties of 2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile?
2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile has a molecular weight of 175.15 g/mol, XLogP of -0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile is sourced from PubChem (CID 136748566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).