3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C5H4N6O2 — CID 137086508

IUPAC3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c([N+](=O)[O-])c12
InChIInChI=1S/C5H4N6O2/c6-3-2-4(8-1-7-3)9-10-5(2)11(12)13/h1H,(H3,6,7,8,9,10)
InChIKeyLHWPFHIZKZYDMC-UHFFFAOYSA-N
MW180.13 g/mol
LogP-0.16
Rot. Bonds1

About 3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 137086508) has the molecular formula C5H4N6O2 and a molecular weight of 180.13 g/mol. Its IUPAC name is 3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID137086508
Molecular FormulaC5H4N6O2
Molecular Weight180.13 g/mol
Exact Mass180.04
IUPAC Name3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c([N+](=O)[O-])c12
InChIInChI=1S/C5H4N6O2/c6-3-2-4(8-1-7-3)9-10-5(2)11(12)13/h1H,(H3,6,7,8,9,10)
InChIKeyLHWPFHIZKZYDMC-UHFFFAOYSA-N
XLogP-0.16
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 122381068
3-(2H-triazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 122381066
3-tert-butyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 55271281
3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)prop-2-enenitrile
CID 169483639
3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 22145336
3-nitro-2,4-dihydropyrazolo[4,3-c]pyrazol-6-amine
CID 135582783
1-nitro-2H-pyrazolo[3,4-c]quinoline
CID 141354739
3-N-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 11644425
3-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 123666078
3-[(3-nitrosophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 88882373
3-[(2,5-dimethylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 71259727
3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 135329161

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 137086508) is 3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2n[nH]c([N+](=O)[O-])c12.
What is the InChIKey of 3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LHWPFHIZKZYDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N6O2/c6-3-2-4(8-1-7-3)9-10-5(2)11(12)13/h1H,(H3,6,7,8,9,10).
What are the key properties of 3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 180.13 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 137086508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).