2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile

C8H10N4O2 — CID 130496626

IUPAC2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile
SMILESCCC(C#N)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C8H10N4O2/c1-3-7(5-9)11-6(2)4-8(10-11)12(13)14/h4,7H,3H2,1-2H3
InChIKeyRVTRWLPIPIMMLL-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.57
Rot. Bonds3

About 2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile

2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile (PubChem CID 130496626) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile.

Molecular Properties

Compound Name2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile
PubChem CID130496626
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile
SMILESCCC(C#N)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C8H10N4O2/c1-3-7(5-9)11-6(2)4-8(10-11)12(13)14/h4,7H,3H2,1-2H3
InChIKeyRVTRWLPIPIMMLL-UHFFFAOYSA-N
XLogP1.57
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.57
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 2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile?
The IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile (CID 130496626) is 2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile.
What is the SMILES notation for 2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile?
The canonical SMILES for 2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile is CCC(C#N)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile?
The InChIKey is RVTRWLPIPIMMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-3-7(5-9)11-6(2)4-8(10-11)12(13)14/h4,7H,3H2,1-2H3.
What are the key properties of 2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile?
2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile has a molecular weight of 194.19 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile is sourced from PubChem (CID 130496626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).