5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole

C15H23BrN2 — CID 66049499

IUPAC5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC1(CBr)CC2CCC1C2
InChIInChI=1S/C15H23BrN2/c1-3-18-14(6-11(2)17-18)9-15(10-16)8-12-4-5-13(15)7-12/h6,12-13H,3-5,7-10H2,1-2H3
InChIKeyMIKALQHZEAHWNL-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.96
Rot. Bonds4

About 5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole

5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole (PubChem CID 66049499) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole
PubChem CID66049499
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC1(CBr)CC2CCC1C2
InChIInChI=1S/C15H23BrN2/c1-3-18-14(6-11(2)17-18)9-15(10-16)8-12-4-5-13(15)7-12/h6,12-13H,3-5,7-10H2,1-2H3
InChIKeyMIKALQHZEAHWNL-UHFFFAOYSA-N
XLogP3.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.96
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-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole (CID 66049499) is 5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole is CCn1nc(C)cc1CC1(CBr)CC2CCC1C2.
What is the InChIKey of 5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole?
The InChIKey is MIKALQHZEAHWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-3-18-14(6-11(2)17-18)9-15(10-16)8-12-4-5-13(15)7-12/h6,12-13H,3-5,7-10H2,1-2H3.
What are the key properties of 5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole?
5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole has a molecular weight of 311.27 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66049499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).