3-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane

C11H16N4O2 — CID 118288698

IUPAC3-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane
SMILESCc1c([N+](=O)[O-])cnn1CCN1CC2CC2C1
InChIInChI=1S/C11H16N4O2/c1-8-11(15(16)17)5-12-14(8)3-2-13-6-9-4-10(9)7-13/h5,9-10H,2-4,6-7H2,1H3
InChIKeyWFYMRSZBLIBYHB-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.05
Rot. Bonds4

About 3-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane

3-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 118288698) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane
PubChem CID118288698
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name3-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane
SMILESCc1c([N+](=O)[O-])cnn1CCN1CC2CC2C1
InChIInChI=1S/C11H16N4O2/c1-8-11(15(16)17)5-12-14(8)3-2-13-6-9-4-10(9)7-13/h5,9-10H,2-4,6-7H2,1H3
InChIKeyWFYMRSZBLIBYHB-UHFFFAOYSA-N
XLogP1.05
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.05
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-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane (CID 118288698) is 3-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane is Cc1c([N+](=O)[O-])cnn1CCN1CC2CC2C1.
What is the InChIKey of 3-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is WFYMRSZBLIBYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-8-11(15(16)17)5-12-14(8)3-2-13-6-9-4-10(9)7-13/h5,9-10H,2-4,6-7H2,1H3.
What are the key properties of 3-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane?
3-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 236.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 118288698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).