3-cyclohexyl-1-ethyl-4-nitropyrazole

C11H17N3O2 — CID 141040900

IUPAC3-cyclohexyl-1-ethyl-4-nitropyrazole
SMILESCCn1cc([N+](=O)[O-])c(C2CCCCC2)n1
InChIInChI=1S/C11H17N3O2/c1-2-13-8-10(14(15)16)11(12-13)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3
InChIKeyKLMVOMGEVFYTJR-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.86
Rot. Bonds3

About 3-cyclohexyl-1-ethyl-4-nitropyrazole

3-cyclohexyl-1-ethyl-4-nitropyrazole (PubChem CID 141040900) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-cyclohexyl-1-ethyl-4-nitropyrazole.

Molecular Properties

Compound Name3-cyclohexyl-1-ethyl-4-nitropyrazole
PubChem CID141040900
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name3-cyclohexyl-1-ethyl-4-nitropyrazole
SMILESCCn1cc([N+](=O)[O-])c(C2CCCCC2)n1
InChIInChI=1S/C11H17N3O2/c1-2-13-8-10(14(15)16)11(12-13)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3
InChIKeyKLMVOMGEVFYTJR-UHFFFAOYSA-N
XLogP2.86
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyclohexyl-1-ethyl-4-nitropyrazole?
The IUPAC name of 3-cyclohexyl-1-ethyl-4-nitropyrazole (CID 141040900) is 3-cyclohexyl-1-ethyl-4-nitropyrazole.
What is the SMILES notation for 3-cyclohexyl-1-ethyl-4-nitropyrazole?
The canonical SMILES for 3-cyclohexyl-1-ethyl-4-nitropyrazole is CCn1cc([N+](=O)[O-])c(C2CCCCC2)n1.
What is the InChIKey of 3-cyclohexyl-1-ethyl-4-nitropyrazole?
The InChIKey is KLMVOMGEVFYTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-2-13-8-10(14(15)16)11(12-13)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3.
What are the key properties of 3-cyclohexyl-1-ethyl-4-nitropyrazole?
3-cyclohexyl-1-ethyl-4-nitropyrazole has a molecular weight of 223.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-ethyl-4-nitropyrazole is sourced from PubChem (CID 141040900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).