1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one

C7H7N5O4 — CID 135523803

IUPAC1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c([N+](=O)[O-])nn2CCO
InChIInChI=1S/C7H7N5O4/c13-2-1-11-5-4(6(10-11)12(15)16)7(14)9-3-8-5/h3,13H,1-2H2,(H,8,9,14)
InChIKeyGUCIYDZFLNYPJB-UHFFFAOYSA-N
MW225.16 g/mol
LogP-0.98
Rot. Bonds3

About 1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135523803) has the molecular formula C7H7N5O4 and a molecular weight of 225.16 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135523803
Molecular FormulaC7H7N5O4
Molecular Weight225.16 g/mol
Exact Mass225.05
IUPAC Name1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c([N+](=O)[O-])nn2CCO
InChIInChI=1S/C7H7N5O4/c13-2-1-11-5-4(6(10-11)12(15)16)7(14)9-3-8-5/h3,13H,1-2H2,(H,8,9,14)
InChIKeyGUCIYDZFLNYPJB-UHFFFAOYSA-N
XLogP-0.98
TPSA126.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135523803) is 1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]cnc2c1c([N+](=O)[O-])nn2CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GUCIYDZFLNYPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O4/c13-2-1-11-5-4(6(10-11)12(15)16)7(14)9-3-8-5/h3,13H,1-2H2,(H,8,9,14).
What are the key properties of 1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 225.16 g/mol, XLogP of -0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135523803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).