3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal

C13H12BrFN2O — CID 59281434

IUPAC3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal
SMILESCc1nn(CCC=O)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C13H12BrFN2O/c1-9-12(14)13(17(16-9)7-2-8-18)10-3-5-11(15)6-4-10/h3-6,8H,2,7H2,1H3
InChIKeyNLZQDJSPFRWHIC-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.35
Rot. Bonds4

About 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal

3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal (PubChem CID 59281434) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal.

Molecular Properties

Compound Name3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal
PubChem CID59281434
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal
SMILESCc1nn(CCC=O)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C13H12BrFN2O/c1-9-12(14)13(17(16-9)7-2-8-18)10-3-5-11(15)6-4-10/h3-6,8H,2,7H2,1H3
InChIKeyNLZQDJSPFRWHIC-UHFFFAOYSA-N
XLogP3.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.35
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-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal?
The IUPAC name of 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal (CID 59281434) is 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal.
What is the SMILES notation for 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal?
The canonical SMILES for 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal is Cc1nn(CCC=O)c(-c2ccc(F)cc2)c1Br.
What is the InChIKey of 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal?
The InChIKey is NLZQDJSPFRWHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-9-12(14)13(17(16-9)7-2-8-18)10-3-5-11(15)6-4-10/h3-6,8H,2,7H2,1H3.
What are the key properties of 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal?
3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal has a molecular weight of 311.15 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propanal is sourced from PubChem (CID 59281434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).