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

C13H12BrFN2O2 — CID 84607468

IUPAC3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid
SMILESCn1nc(CCC(=O)O)c(Br)c1-c1cccc(F)c1
InChIInChI=1S/C13H12BrFN2O2/c1-17-13(8-3-2-4-9(15)7-8)12(14)10(16-17)5-6-11(18)19/h2-4,7H,5-6H2,1H3,(H,18,19)
InChIKeyYBHYTNHLEHIUAC-UHFFFAOYSA-N
MW327.15 g/mol
LogP3.01
Rot. Bonds4

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

3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid (PubChem CID 84607468) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid
PubChem CID84607468
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid
SMILESCn1nc(CCC(=O)O)c(Br)c1-c1cccc(F)c1
InChIInChI=1S/C13H12BrFN2O2/c1-17-13(8-3-2-4-9(15)7-8)12(14)10(16-17)5-6-11(18)19/h2-4,7H,5-6H2,1H3,(H,18,19)
InChIKeyYBHYTNHLEHIUAC-UHFFFAOYSA-N
XLogP3.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid (CID 84607468) is 3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid is Cn1nc(CCC(=O)O)c(Br)c1-c1cccc(F)c1.
What is the InChIKey of 3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid?
The InChIKey is YBHYTNHLEHIUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c1-17-13(8-3-2-4-9(15)7-8)12(14)10(16-17)5-6-11(18)19/h2-4,7H,5-6H2,1H3,(H,18,19).
What are the key properties of 3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid?
3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid has a molecular weight of 327.15 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid is sourced from PubChem (CID 84607468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).