2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal

C8H11BrN2O — CID 83840662

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal
SMILESCc1nn(C)c(C(C)C=O)c1Br
InChIInChI=1S/C8H11BrN2O/c1-5(4-12)8-7(9)6(2)10-11(8)3/h4-5H,1-3H3
InChIKeyRFZUGRIECBLXDL-UHFFFAOYSA-N
MW231.09 g/mol
LogP1.79
Rot. Bonds2

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal

2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal (PubChem CID 83840662) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal
PubChem CID83840662
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal
SMILESCc1nn(C)c(C(C)C=O)c1Br
InChIInChI=1S/C8H11BrN2O/c1-5(4-12)8-7(9)6(2)10-11(8)3/h4-5H,1-3H3
InChIKeyRFZUGRIECBLXDL-UHFFFAOYSA-N
XLogP1.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.79
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

3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal
CID 83843617
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83144029
4-bromo-5-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
CID 66049822
(4-bromo-1,3-dimethylpyrazol-5-yl)urea
CID 130890934
1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile
CID 58898002
4-fluoro-1,3-dimethyl-5-propan-2-ylpyrazole
CID 142366546
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760117
4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid
CID 62269242
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one
CID 105110822
4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81016090
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287507
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine
CID 81194138

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal (CID 83840662) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal is Cc1nn(C)c(C(C)C=O)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal?
The InChIKey is RFZUGRIECBLXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c1-5(4-12)8-7(9)6(2)10-11(8)3/h4-5H,1-3H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal has a molecular weight of 231.09 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)propanal is sourced from PubChem (CID 83840662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).