1-hydroxy-3-nitropyrazole-4-carbonitrile

C4H2N4O3 — CID 15329744

IUPAC1-hydroxy-3-nitropyrazole-4-carbonitrile
SMILESN#Cc1cn(O)nc1[N+](=O)[O-]
InChIInChI=1S/C4H2N4O3/c5-1-3-2-7(9)6-4(3)8(10)11/h2,9H
InChIKeyIOBAVEAHFCCXFA-UHFFFAOYSA-N
MW154.09 g/mol
LogP-0.10
Rot. Bonds1

About 1-hydroxy-3-nitropyrazole-4-carbonitrile

1-hydroxy-3-nitropyrazole-4-carbonitrile (PubChem CID 15329744) has the molecular formula C4H2N4O3 and a molecular weight of 154.09 g/mol. Its IUPAC name is 1-hydroxy-3-nitropyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-hydroxy-3-nitropyrazole-4-carbonitrile
PubChem CID15329744
Molecular FormulaC4H2N4O3
Molecular Weight154.09 g/mol
Exact Mass154.01
IUPAC Name1-hydroxy-3-nitropyrazole-4-carbonitrile
SMILESN#Cc1cn(O)nc1[N+](=O)[O-]
InChIInChI=1S/C4H2N4O3/c5-1-3-2-7(9)6-4(3)8(10)11/h2,9H
InChIKeyIOBAVEAHFCCXFA-UHFFFAOYSA-N
XLogP-0.10
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.09
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'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 1-hydroxy-3-nitropyrazole-4-carbonitrile?
The IUPAC name of 1-hydroxy-3-nitropyrazole-4-carbonitrile (CID 15329744) is 1-hydroxy-3-nitropyrazole-4-carbonitrile.
What is the SMILES notation for 1-hydroxy-3-nitropyrazole-4-carbonitrile?
The canonical SMILES for 1-hydroxy-3-nitropyrazole-4-carbonitrile is N#Cc1cn(O)nc1[N+](=O)[O-].
What is the InChIKey of 1-hydroxy-3-nitropyrazole-4-carbonitrile?
The InChIKey is IOBAVEAHFCCXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N4O3/c5-1-3-2-7(9)6-4(3)8(10)11/h2,9H.
What are the key properties of 1-hydroxy-3-nitropyrazole-4-carbonitrile?
1-hydroxy-3-nitropyrazole-4-carbonitrile has a molecular weight of 154.09 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-nitropyrazole-4-carbonitrile is sourced from PubChem (CID 15329744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).