3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal

C10H15BrN2O — CID 83844350

IUPAC3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal
SMILESCC(C)C(CC=O)c1c(Br)cnn1C
InChIInChI=1S/C10H15BrN2O/c1-7(2)8(4-5-14)10-9(11)6-12-13(10)3/h5-8H,4H2,1-3H3
InChIKeyXXJFTZCPDMWWSU-UHFFFAOYSA-N
MW259.15 g/mol
LogP2.51
Rot. Bonds4

About 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal

3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal (PubChem CID 83844350) has the molecular formula C10H15BrN2O and a molecular weight of 259.15 g/mol. Its IUPAC name is 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal.

Molecular Properties

Compound Name3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal
PubChem CID83844350
Molecular FormulaC10H15BrN2O
Molecular Weight259.15 g/mol
Exact Mass258.04
IUPAC Name3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal
SMILESCC(C)C(CC=O)c1c(Br)cnn1C
InChIInChI=1S/C10H15BrN2O/c1-7(2)8(4-5-14)10-9(11)6-12-13(10)3/h5-8H,4H2,1-3H3
InChIKeyXXJFTZCPDMWWSU-UHFFFAOYSA-N
XLogP2.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 52.51
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 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal?
The IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal (CID 83844350) is 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal.
What is the SMILES notation for 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal?
The canonical SMILES for 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal is CC(C)C(CC=O)c1c(Br)cnn1C.
What is the InChIKey of 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal?
The InChIKey is XXJFTZCPDMWWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O/c1-7(2)8(4-5-14)10-9(11)6-12-13(10)3/h5-8H,4H2,1-3H3.
What are the key properties of 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal?
3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal has a molecular weight of 259.15 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentanal is sourced from PubChem (CID 83844350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).