5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole

C17H29BrN2 — CID 66048706

IUPAC5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(CC2(CBr)CCC(C(C)(C)C)CC2)n(C)n1
InChIInChI=1S/C17H29BrN2/c1-13-10-15(20(5)19-13)11-17(12-18)8-6-14(7-9-17)16(2,3)4/h10,14H,6-9,11-12H2,1-5H3
InChIKeyFUJFXMMPCUITBJ-UHFFFAOYSA-N
MW341.34 g/mol
LogP4.89
Rot. Bonds3

About 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole

5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole (PubChem CID 66048706) has the molecular formula C17H29BrN2 and a molecular weight of 341.34 g/mol. Its IUPAC name is 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole
PubChem CID66048706
Molecular FormulaC17H29BrN2
Molecular Weight341.34 g/mol
Exact Mass340.15
IUPAC Name5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(CC2(CBr)CCC(C(C)(C)C)CC2)n(C)n1
InChIInChI=1S/C17H29BrN2/c1-13-10-15(20(5)19-13)11-17(12-18)8-6-14(7-9-17)16(2,3)4/h10,14H,6-9,11-12H2,1-5H3
InChIKeyFUJFXMMPCUITBJ-UHFFFAOYSA-N
XLogP4.89
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole (CID 66048706) is 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole is Cc1cc(CC2(CBr)CCC(C(C)(C)C)CC2)n(C)n1.
What is the InChIKey of 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole?
The InChIKey is FUJFXMMPCUITBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2/c1-13-10-15(20(5)19-13)11-17(12-18)8-6-14(7-9-17)16(2,3)4/h10,14H,6-9,11-12H2,1-5H3.
What are the key properties of 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole?
5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole has a molecular weight of 341.34 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 66048706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).