4-nitro-1H-pyrazol-5-amine

C3H4N4O2 — CID 3613991

IUPAC4-nitro-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C3H4N4O2/c4-3-2(7(8)9)1-5-6-3/h1H,(H3,4,5,6)
InChIKeyJWGYPTNGYXOXPV-UHFFFAOYSA-N
MW128.09 g/mol
LogP-0.10
Rot. Bonds1

About 4-nitro-1H-pyrazol-5-amine

4-nitro-1H-pyrazol-5-amine (PubChem CID 3613991) has the molecular formula C3H4N4O2 and a molecular weight of 128.09 g/mol. Its IUPAC name is 4-nitro-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-nitro-1H-pyrazol-5-amine
PubChem CID3613991
Molecular FormulaC3H4N4O2
Molecular Weight128.09 g/mol
Exact Mass128.03
IUPAC Name4-nitro-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C3H4N4O2/c4-3-2(7(8)9)1-5-6-3/h1H,(H3,4,5,6)
InChIKeyJWGYPTNGYXOXPV-UHFFFAOYSA-N
XLogP-0.10
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.09
LogP ≤ 5-0.10
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-1H-pyrazol-5-amine?
The IUPAC name of 4-nitro-1H-pyrazol-5-amine (CID 3613991) is 4-nitro-1H-pyrazol-5-amine.
What is the SMILES notation for 4-nitro-1H-pyrazol-5-amine?
The canonical SMILES for 4-nitro-1H-pyrazol-5-amine is Nc1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-1H-pyrazol-5-amine?
The InChIKey is JWGYPTNGYXOXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4O2/c4-3-2(7(8)9)1-5-6-3/h1H,(H3,4,5,6).
What are the key properties of 4-nitro-1H-pyrazol-5-amine?
4-nitro-1H-pyrazol-5-amine has a molecular weight of 128.09 g/mol, XLogP of -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1H-pyrazol-5-amine is sourced from PubChem (CID 3613991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).