5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole

C14H25BrN2 — CID 103018409

IUPAC5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole
SMILESCCCCC(CC)(CBr)CCc1ccnn1C
InChIInChI=1S/C14H25BrN2/c1-4-6-9-14(5-2,12-15)10-7-13-8-11-16-17(13)3/h8,11H,4-7,9-10,12H2,1-3H3
InChIKeyAAZZLBRJUWFOSP-UHFFFAOYSA-N
MW301.27 g/mol
LogP4.33
Rot. Bonds8

About 5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole

5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole (PubChem CID 103018409) has the molecular formula C14H25BrN2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole
PubChem CID103018409
Molecular FormulaC14H25BrN2
Molecular Weight301.27 g/mol
Exact Mass300.12
IUPAC Name5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole
SMILESCCCCC(CC)(CBr)CCc1ccnn1C
InChIInChI=1S/C14H25BrN2/c1-4-6-9-14(5-2,12-15)10-7-13-8-11-16-17(13)3/h8,11H,4-7,9-10,12H2,1-3H3
InChIKeyAAZZLBRJUWFOSP-UHFFFAOYSA-N
XLogP4.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3,3-bis(chloromethyl)pentyl]-1-methylpyrazole
CID 103018946
5-[3-(bromomethyl)-3-methylpent-4-enyl]-1-methylpyrazole
CID 103018712
N-(2-bromoethyl)-N-[2-(2-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 103015265
5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole
CID 103018236
5-(bromomethyl)-5-ethyldecane
CID 66050234
2,2-diethyl-4-(2-methylpyrazol-3-yl)butanoic acid
CID 103005061
5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole
CID 103019072
5-(bromomethyl)-1-methylpyrazole
CID 59589503
N,2-dimethyl-2-[2-(2-methylpyrazol-3-yl)ethyl]pentan-1-amine
CID 103014491
3-cyclopropyl-1-(2-methylpyrazol-3-yl)pentan-3-ol
CID 103006315
N-tert-butyl-2-ethyl-2-methyl-4-(2-methylpyrazol-3-yl)butan-1-amine
CID 103014546
2,2-dimethyl-4-(2-methylpyrazol-3-yl)butanenitrile
CID 103017223

Frequently Asked Questions

What is the IUPAC name of 5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole?
The IUPAC name of 5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole (CID 103018409) is 5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole.
What is the SMILES notation for 5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole?
The canonical SMILES for 5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole is CCCCC(CC)(CBr)CCc1ccnn1C.
What is the InChIKey of 5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole?
The InChIKey is AAZZLBRJUWFOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2/c1-4-6-9-14(5-2,12-15)10-7-13-8-11-16-17(13)3/h8,11H,4-7,9-10,12H2,1-3H3.
What are the key properties of 5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole?
5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole has a molecular weight of 301.27 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole is sourced from PubChem (CID 103018409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).