4-nitropyrazole-1,3-diamine

C3H5N5O2 — CID 14952774

IUPAC4-nitropyrazole-1,3-diamine
SMILESNc1nn(N)cc1[N+](=O)[O-]
InChIInChI=1S/C3H5N5O2/c4-3-2(8(9)10)1-7(5)6-3/h1H,5H2,(H2,4,6)
InChIKeyVABBXWFLRIAXTE-UHFFFAOYSA-N
MW143.11 g/mol
LogP-0.91
Rot. Bonds1

About 4-nitropyrazole-1,3-diamine

4-nitropyrazole-1,3-diamine (PubChem CID 14952774) has the molecular formula C3H5N5O2 and a molecular weight of 143.11 g/mol. Its IUPAC name is 4-nitropyrazole-1,3-diamine.

Molecular Properties

Compound Name4-nitropyrazole-1,3-diamine
PubChem CID14952774
Molecular FormulaC3H5N5O2
Molecular Weight143.11 g/mol
Exact Mass143.04
IUPAC Name4-nitropyrazole-1,3-diamine
SMILESNc1nn(N)cc1[N+](=O)[O-]
InChIInChI=1S/C3H5N5O2/c4-3-2(8(9)10)1-7(5)6-3/h1H,5H2,(H2,4,6)
InChIKeyVABBXWFLRIAXTE-UHFFFAOYSA-N
XLogP-0.91
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.11
LogP ≤ 5-0.91
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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Frequently Asked Questions

What is the IUPAC name of 4-nitropyrazole-1,3-diamine?
The IUPAC name of 4-nitropyrazole-1,3-diamine (CID 14952774) is 4-nitropyrazole-1,3-diamine.
What is the SMILES notation for 4-nitropyrazole-1,3-diamine?
The canonical SMILES for 4-nitropyrazole-1,3-diamine is Nc1nn(N)cc1[N+](=O)[O-].
What is the InChIKey of 4-nitropyrazole-1,3-diamine?
The InChIKey is VABBXWFLRIAXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N5O2/c4-3-2(8(9)10)1-7(5)6-3/h1H,5H2,(H2,4,6).
What are the key properties of 4-nitropyrazole-1,3-diamine?
4-nitropyrazole-1,3-diamine has a molecular weight of 143.11 g/mol, XLogP of -0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitropyrazole-1,3-diamine is sourced from PubChem (CID 14952774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).