4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole

C12H21BrN2O — CID 66225828

IUPAC4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(COCCC(C)(C)C)c1Br
InChIInChI=1S/C12H21BrN2O/c1-9-11(13)10(15(5)14-9)8-16-7-6-12(2,3)4/h6-8H2,1-5H3
InChIKeyPYOKMBDYLXCILQ-UHFFFAOYSA-N
MW289.22 g/mol
LogP3.44
Rot. Bonds4

About 4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole

4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole (PubChem CID 66225828) has the molecular formula C12H21BrN2O and a molecular weight of 289.22 g/mol. Its IUPAC name is 4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole
PubChem CID66225828
Molecular FormulaC12H21BrN2O
Molecular Weight289.22 g/mol
Exact Mass288.08
IUPAC Name4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(COCCC(C)(C)C)c1Br
InChIInChI=1S/C12H21BrN2O/c1-9-11(13)10(15(5)14-9)8-16-7-6-12(2,3)4/h6-8H2,1-5H3
InChIKeyPYOKMBDYLXCILQ-UHFFFAOYSA-N
XLogP3.44
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole 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-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline
CID 102902429
4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole
CID 102607214
4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole
CID 82787819
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol
CID 102641829
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82722264
4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole
CID 66050936
1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylpropan-2-ol
CID 66039829
4-bromo-1,3-dimethyl-5-[(1-methylpyrazol-4-yl)oxymethyl]pyrazole
CID 116794058
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbutan-1-ol
CID 66058119
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol
CID 103457086
4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole
CID 115962382
2-(aminomethyl)-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylpropan-1-ol
CID 106506256

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole?
The IUPAC name of 4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole (CID 66225828) is 4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole?
The canonical SMILES for 4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole is Cc1nn(C)c(COCCC(C)(C)C)c1Br.
What is the InChIKey of 4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole?
The InChIKey is PYOKMBDYLXCILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O/c1-9-11(13)10(15(5)14-9)8-16-7-6-12(2,3)4/h6-8H2,1-5H3.
What are the key properties of 4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole?
4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole has a molecular weight of 289.22 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole is sourced from PubChem (CID 66225828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).