3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole

C15H27BrN2 — CID 64778970

IUPAC3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(CC(C)(C)CC(C)Br)n1
InChIInChI=1S/C15H27BrN2/c1-6-14(7-2)18-9-8-13(17-18)11-15(4,5)10-12(3)16/h8-9,12,14H,6-7,10-11H2,1-5H3
InChIKeyIQEPCOWEXQZTON-UHFFFAOYSA-N
MW315.30 g/mol
LogP4.99
Rot. Bonds7

About 3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole

3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole (PubChem CID 64778970) has the molecular formula C15H27BrN2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole.

Molecular Properties

Compound Name3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole
PubChem CID64778970
Molecular FormulaC15H27BrN2
Molecular Weight315.30 g/mol
Exact Mass314.14
IUPAC Name3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(CC(C)(C)CC(C)Br)n1
InChIInChI=1S/C15H27BrN2/c1-6-14(7-2)18-9-8-13(17-18)11-15(4,5)10-12(3)16/h8-9,12,14H,6-7,10-11H2,1-5H3
InChIKeyIQEPCOWEXQZTON-UHFFFAOYSA-N
XLogP4.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole 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

2,2-dimethyl-3-(1-pentan-3-ylpyrazol-3-yl)-N-propylpropan-1-amine
CID 64778102
5-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-2-amine
CID 64778198
3-(bromomethyl)-1-pentan-3-ylpyrazole
CID 81222884
2-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine
CID 64779874
2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol
CID 80557979
2-(4-bromophenyl)-1-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 64786032
2-ethyl-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine
CID 64779471
4-[2-hydroxy-1-(1-pentan-3-ylpyrazol-3-yl)propan-2-yl]phenol
CID 83058317
2-methyl-N-(2-methylpropyl)-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine
CID 64777525
2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole
CID 79762188
6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol
CID 116535858
4-(tert-butylamino)-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-ol
CID 66002071

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole?
The IUPAC name of 3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole (CID 64778970) is 3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole.
What is the SMILES notation for 3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole?
The canonical SMILES for 3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole is CCC(CC)n1ccc(CC(C)(C)CC(C)Br)n1.
What is the InChIKey of 3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole?
The InChIKey is IQEPCOWEXQZTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrN2/c1-6-14(7-2)18-9-8-13(17-18)11-15(4,5)10-12(3)16/h8-9,12,14H,6-7,10-11H2,1-5H3.
What are the key properties of 3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole?
3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole has a molecular weight of 315.30 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,2-dimethylpentyl)-1-pentan-3-ylpyrazole is sourced from PubChem (CID 64778970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).