4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde

C8H11BrN2O — CID 83911608

IUPAC4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde
SMILESCC(C)c1c(Br)c(C=O)nn1C
InChIInChI=1S/C8H11BrN2O/c1-5(2)8-7(9)6(4-12)10-11(8)3/h4-5H,1-3H3
InChIKeyPOQORMRPLCYPOF-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.12
Rot. Bonds2

About 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde

4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde (PubChem CID 83911608) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde
PubChem CID83911608
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde
SMILESCC(C)c1c(Br)c(C=O)nn1C
InChIInChI=1S/C8H11BrN2O/c1-5(2)8-7(9)6(4-12)10-11(8)3/h4-5H,1-3H3
InChIKeyPOQORMRPLCYPOF-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde?
The IUPAC name of 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde (CID 83911608) is 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde.
What is the SMILES notation for 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde?
The canonical SMILES for 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde is CC(C)c1c(Br)c(C=O)nn1C.
What is the InChIKey of 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde?
The InChIKey is POQORMRPLCYPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c1-5(2)8-7(9)6(4-12)10-11(8)3/h4-5H,1-3H3.
What are the key properties of 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde?
4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde has a molecular weight of 231.09 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbaldehyde is sourced from PubChem (CID 83911608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).