3,5-dinitropyrazole-1,4-diamine

C3H4N6O4 — CID 102442840

IUPAC3,5-dinitropyrazole-1,4-diamine
SMILESNc1c([N+](=O)[O-])nn(N)c1[N+](=O)[O-]
InChIInChI=1S/C3H4N6O4/c4-1-2(8(10)11)6-7(5)3(1)9(12)13/h4-5H2
InChIKeyYXQJEZBWVNVFHZ-UHFFFAOYSA-N
MW188.10 g/mol
LogP-1.00
Rot. Bonds2

About 3,5-dinitropyrazole-1,4-diamine

3,5-dinitropyrazole-1,4-diamine (PubChem CID 102442840) has the molecular formula C3H4N6O4 and a molecular weight of 188.10 g/mol. Its IUPAC name is 3,5-dinitropyrazole-1,4-diamine.

Molecular Properties

Compound Name3,5-dinitropyrazole-1,4-diamine
PubChem CID102442840
Molecular FormulaC3H4N6O4
Molecular Weight188.10 g/mol
Exact Mass188.03
IUPAC Name3,5-dinitropyrazole-1,4-diamine
SMILESNc1c([N+](=O)[O-])nn(N)c1[N+](=O)[O-]
InChIInChI=1S/C3H4N6O4/c4-1-2(8(10)11)6-7(5)3(1)9(12)13/h4-5H2
InChIKeyYXQJEZBWVNVFHZ-UHFFFAOYSA-N
XLogP-1.00
TPSA156.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.10
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3,5-dinitropyrazole-1,4-diamine?
The IUPAC name of 3,5-dinitropyrazole-1,4-diamine (CID 102442840) is 3,5-dinitropyrazole-1,4-diamine.
What is the SMILES notation for 3,5-dinitropyrazole-1,4-diamine?
The canonical SMILES for 3,5-dinitropyrazole-1,4-diamine is Nc1c([N+](=O)[O-])nn(N)c1[N+](=O)[O-].
What is the InChIKey of 3,5-dinitropyrazole-1,4-diamine?
The InChIKey is YXQJEZBWVNVFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N6O4/c4-1-2(8(10)11)6-7(5)3(1)9(12)13/h4-5H2.
What are the key properties of 3,5-dinitropyrazole-1,4-diamine?
3,5-dinitropyrazole-1,4-diamine has a molecular weight of 188.10 g/mol, XLogP of -1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitropyrazole-1,4-diamine is sourced from PubChem (CID 102442840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).