3-nitropyrazolo[1,5-a]pyrimidine

C6H4N4O2 — CID 687127

IUPAC3-nitropyrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cnn2cccnc12
InChIInChI=1S/C6H4N4O2/c11-10(12)5-4-8-9-3-1-2-7-6(5)9/h1-4H
InChIKeyFDOREHMGSRCRRM-UHFFFAOYSA-N
MW164.12 g/mol
LogP0.64
Rot. Bonds1

About 3-nitropyrazolo[1,5-a]pyrimidine

3-nitropyrazolo[1,5-a]pyrimidine (PubChem CID 687127) has the molecular formula C6H4N4O2 and a molecular weight of 164.12 g/mol. Its IUPAC name is 3-nitropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-nitropyrazolo[1,5-a]pyrimidine
PubChem CID687127
Molecular FormulaC6H4N4O2
Molecular Weight164.12 g/mol
Exact Mass164.03
IUPAC Name3-nitropyrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cnn2cccnc12
InChIInChI=1S/C6H4N4O2/c11-10(12)5-4-8-9-3-1-2-7-6(5)9/h1-4H
InChIKeyFDOREHMGSRCRRM-UHFFFAOYSA-N
XLogP0.64
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-Nitro-(1,2,4)triazolo(1,5-A)pyrimidin-2-ylamine
CID 601879
6-Bromo-3-nitropyrazolo[1,5-a]pyrimidine
CID 1276705
Pyrazolo(1,5-a)pyrimidin-6-amine
CID 25247836
5-Chloro-3-nitropyrazolo[1,5-a]pyrimidine
CID 72207283
4-nitro-1-{4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl}-1H-pyrazole
CID 11724258
Pyrazolo(1,5-a)pyrimidin-3-amine hydrochloride
CID 21192070
1H-Pyrazole, 1-(1-methyl-4-nitro-1H-imidazol-5-yl)-
CID 14495357
Triazolo(1,5-a)pyrimidine
CID 21964407
6-Nitropyrazolo[1,5-a]pyrimidine
CID 289981
Pyrazolo[1,5-b][1,2,4]triazine
CID 639375
4-Nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene
CID 135016070
Pyrazolo[1,5-a]pyrimidin-3-amine
CID 21192071

Frequently Asked Questions

What is the IUPAC name of 3-nitropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-nitropyrazolo[1,5-a]pyrimidine (CID 687127) is 3-nitropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-nitropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-nitropyrazolo[1,5-a]pyrimidine is O=[N+]([O-])c1cnn2cccnc12.
What is the InChIKey of 3-nitropyrazolo[1,5-a]pyrimidine?
The InChIKey is FDOREHMGSRCRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O2/c11-10(12)5-4-8-9-3-1-2-7-6(5)9/h1-4H.
What are the key properties of 3-nitropyrazolo[1,5-a]pyrimidine?
3-nitropyrazolo[1,5-a]pyrimidine has a molecular weight of 164.12 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 687127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).