3-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole

C11H15F2N3O2 — CID 170379373

IUPAC3-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole
SMILESCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C11H15F2N3O2/c1-7-2-4-8(5-3-7)15-6-9(16(17)18)10(14-15)11(12)13/h6-8,11H,2-5H2,1H3
InChIKeyWJAYXDRGJSHEQE-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.48
Rot. Bonds3

About 3-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole

3-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole (PubChem CID 170379373) has the molecular formula C11H15F2N3O2 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole
PubChem CID170379373
Molecular FormulaC11H15F2N3O2
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name3-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole
SMILESCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C11H15F2N3O2/c1-7-2-4-8(5-3-7)15-6-9(16(17)18)10(14-15)11(12)13/h6-8,11H,2-5H2,1H3
InChIKeyWJAYXDRGJSHEQE-UHFFFAOYSA-N
XLogP3.48
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.48
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-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole?
The IUPAC name of 3-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole (CID 170379373) is 3-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole.
What is the SMILES notation for 3-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole?
The canonical SMILES for 3-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole is CC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1.
What is the InChIKey of 3-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole?
The InChIKey is WJAYXDRGJSHEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2/c1-7-2-4-8(5-3-7)15-6-9(16(17)18)10(14-15)11(12)13/h6-8,11H,2-5H2,1H3.
What are the key properties of 3-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole?
3-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole has a molecular weight of 259.26 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole is sourced from PubChem (CID 170379373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).