1-butyl-3-nitropyrazole-4-carbonitrile

C8H10N4O2 — CID 71392930

IUPAC1-butyl-3-nitropyrazole-4-carbonitrile
SMILESCCCCn1cc(C#N)c([N+](=O)[O-])n1
InChIInChI=1S/C8H10N4O2/c1-2-3-4-11-6-7(5-9)8(10-11)12(13)14/h6H,2-4H2,1H3
InChIKeyMUCYHKZCPGVXAI-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.46
Rot. Bonds4

About 1-butyl-3-nitropyrazole-4-carbonitrile

1-butyl-3-nitropyrazole-4-carbonitrile (PubChem CID 71392930) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1-butyl-3-nitropyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-butyl-3-nitropyrazole-4-carbonitrile
PubChem CID71392930
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name1-butyl-3-nitropyrazole-4-carbonitrile
SMILESCCCCn1cc(C#N)c([N+](=O)[O-])n1
InChIInChI=1S/C8H10N4O2/c1-2-3-4-11-6-7(5-9)8(10-11)12(13)14/h6H,2-4H2,1H3
InChIKeyMUCYHKZCPGVXAI-UHFFFAOYSA-N
XLogP1.46
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-butyl-3-nitropyrazole-4-carbonitrile?
The IUPAC name of 1-butyl-3-nitropyrazole-4-carbonitrile (CID 71392930) is 1-butyl-3-nitropyrazole-4-carbonitrile.
What is the SMILES notation for 1-butyl-3-nitropyrazole-4-carbonitrile?
The canonical SMILES for 1-butyl-3-nitropyrazole-4-carbonitrile is CCCCn1cc(C#N)c([N+](=O)[O-])n1.
What is the InChIKey of 1-butyl-3-nitropyrazole-4-carbonitrile?
The InChIKey is MUCYHKZCPGVXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-2-3-4-11-6-7(5-9)8(10-11)12(13)14/h6H,2-4H2,1H3.
What are the key properties of 1-butyl-3-nitropyrazole-4-carbonitrile?
1-butyl-3-nitropyrazole-4-carbonitrile has a molecular weight of 194.19 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-nitropyrazole-4-carbonitrile is sourced from PubChem (CID 71392930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).