1,3-dinitropyrazole-4-carbonitrile

C4HN5O4 — CID 23279532

IUPAC1,3-dinitropyrazole-4-carbonitrile
SMILESN#Cc1cn([N+](=O)[O-])nc1[N+](=O)[O-]
InChIInChI=1S/C4HN5O4/c5-1-3-2-7(9(12)13)6-4(3)8(10)11/h2H
InChIKeySIRSANXWVFVQBG-UHFFFAOYSA-N
MW183.08 g/mol
LogP-0.30
Rot. Bonds2

About 1,3-dinitropyrazole-4-carbonitrile

1,3-dinitropyrazole-4-carbonitrile (PubChem CID 23279532) has the molecular formula C4HN5O4 and a molecular weight of 183.08 g/mol. Its IUPAC name is 1,3-dinitropyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dinitropyrazole-4-carbonitrile
PubChem CID23279532
Molecular FormulaC4HN5O4
Molecular Weight183.08 g/mol
Exact Mass183.00
IUPAC Name1,3-dinitropyrazole-4-carbonitrile
SMILESN#Cc1cn([N+](=O)[O-])nc1[N+](=O)[O-]
InChIInChI=1S/C4HN5O4/c5-1-3-2-7(9(12)13)6-4(3)8(10)11/h2H
InChIKeySIRSANXWVFVQBG-UHFFFAOYSA-N
XLogP-0.30
TPSA127.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.08
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 1,3-dinitropyrazole-4-carbonitrile?
The IUPAC name of 1,3-dinitropyrazole-4-carbonitrile (CID 23279532) is 1,3-dinitropyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dinitropyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dinitropyrazole-4-carbonitrile is N#Cc1cn([N+](=O)[O-])nc1[N+](=O)[O-].
What is the InChIKey of 1,3-dinitropyrazole-4-carbonitrile?
The InChIKey is SIRSANXWVFVQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HN5O4/c5-1-3-2-7(9(12)13)6-4(3)8(10)11/h2H.
What are the key properties of 1,3-dinitropyrazole-4-carbonitrile?
1,3-dinitropyrazole-4-carbonitrile has a molecular weight of 183.08 g/mol, XLogP of -0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitropyrazole-4-carbonitrile is sourced from PubChem (CID 23279532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).