3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile

C8H10N4O2 — CID 17024673

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile
SMILESCc1nn(CCC#N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O2/c1-6-8(12(13)14)7(2)11(10-6)5-3-4-9/h3,5H2,1-2H3
InChIKeyBUUJWGBLSFNDPS-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.32
Rot. Bonds3

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile

3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile (PubChem CID 17024673) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile
PubChem CID17024673
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile
SMILESCc1nn(CCC#N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O2/c1-6-8(12(13)14)7(2)11(10-6)5-3-4-9/h3,5H2,1-2H3
InChIKeyBUUJWGBLSFNDPS-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
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 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile (CID 17024673) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile is Cc1nn(CCC#N)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile?
The InChIKey is BUUJWGBLSFNDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-6-8(12(13)14)7(2)11(10-6)5-3-4-9/h3,5H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile has a molecular weight of 194.19 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile is sourced from PubChem (CID 17024673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).