3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal

C8H11BrN2O — CID 171078956

IUPAC3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cn1cc(Br)cn1
InChIInChI=1S/C8H11BrN2O/c1-8(2,6-12)5-11-4-7(9)3-10-11/h3-4,6H,5H2,1-2H3
InChIKeyBACGLYFMKPPYNM-UHFFFAOYSA-N
MW231.09 g/mol
LogP1.87
Rot. Bonds3

About 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal

3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal (PubChem CID 171078956) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal
PubChem CID171078956
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cn1cc(Br)cn1
InChIInChI=1S/C8H11BrN2O/c1-8(2,6-12)5-11-4-7(9)3-10-11/h3-4,6H,5H2,1-2H3
InChIKeyBACGLYFMKPPYNM-UHFFFAOYSA-N
XLogP1.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile
CID 94043718
4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole
CID 64998297
4-(4-bromopyrazol-1-yl)-2-methylbutan-2-ol
CID 79362010
4-bromo-1-(2-methoxyethyl)pyrazole
CID 23247855
(2R)-1-(4-bromopyrazol-1-yl)propan-2-ol
CID 93455524
3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propan-1-ol
CID 64809453
methyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate
CID 63919116
N-[(4-bromopyrazol-1-yl)methyl]-N-methylethanamine
CID 130734627
6-(4-bromopyrazol-1-yl)-2,2-dimethylhexanenitrile
CID 106710215
N-[2-(4-bromopyrazol-1-yl)ethyl]-2-methylpropan-1-amine
CID 62442905
4-bromo-1-(2-methoxypropyl)pyrazole
CID 66760407
4-bromo-1-(4,4,4-trifluorobutyl)pyrazole
CID 115517822

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal (CID 171078956) is 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal is CC(C)(C=O)Cn1cc(Br)cn1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal?
The InChIKey is BACGLYFMKPPYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c1-8(2,6-12)5-11-4-7(9)3-10-11/h3-4,6H,5H2,1-2H3.
What are the key properties of 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal?
3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal has a molecular weight of 231.09 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanal is sourced from PubChem (CID 171078956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).