4-nitro-2,3-dihydro-1H-pyrazole

C3H5N3O2 — CID 123525066

IUPAC4-nitro-2,3-dihydro-1H-pyrazole
SMILESO=[N+]([O-])C1=CNNC1
InChIInChI=1S/C3H5N3O2/c7-6(8)3-1-4-5-2-3/h1,4-5H,2H2
InChIKeyCIMOFQULOIRGNC-UHFFFAOYSA-N
MW115.09 g/mol
LogP-0.79
Rot. Bonds1

About 4-nitro-2,3-dihydro-1H-pyrazole

4-nitro-2,3-dihydro-1H-pyrazole (PubChem CID 123525066) has the molecular formula C3H5N3O2 and a molecular weight of 115.09 g/mol. Its IUPAC name is 4-nitro-2,3-dihydro-1H-pyrazole.

Molecular Properties

Compound Name4-nitro-2,3-dihydro-1H-pyrazole
PubChem CID123525066
Molecular FormulaC3H5N3O2
Molecular Weight115.09 g/mol
Exact Mass115.04
IUPAC Name4-nitro-2,3-dihydro-1H-pyrazole
SMILESO=[N+]([O-])C1=CNNC1
InChIInChI=1S/C3H5N3O2/c7-6(8)3-1-4-5-2-3/h1,4-5H,2H2
InChIKeyCIMOFQULOIRGNC-UHFFFAOYSA-N
XLogP-0.79
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.09
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-nitro-2,3-dihydro-1H-pyrazole?
The IUPAC name of 4-nitro-2,3-dihydro-1H-pyrazole (CID 123525066) is 4-nitro-2,3-dihydro-1H-pyrazole.
What is the SMILES notation for 4-nitro-2,3-dihydro-1H-pyrazole?
The canonical SMILES for 4-nitro-2,3-dihydro-1H-pyrazole is O=[N+]([O-])C1=CNNC1.
What is the InChIKey of 4-nitro-2,3-dihydro-1H-pyrazole?
The InChIKey is CIMOFQULOIRGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O2/c7-6(8)3-1-4-5-2-3/h1,4-5H,2H2.
What are the key properties of 4-nitro-2,3-dihydro-1H-pyrazole?
4-nitro-2,3-dihydro-1H-pyrazole has a molecular weight of 115.09 g/mol, XLogP of -0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2,3-dihydro-1H-pyrazole is sourced from PubChem (CID 123525066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).