2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid

C12H10BrFN2O2 — CID 68662783

IUPAC2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C12H10BrFN2O2/c1-7-11(13)12(16(15-7)6-10(17)18)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3,(H,17,18)
InChIKeySQLXLADLQDBJIR-UHFFFAOYSA-N
MW313.13 g/mol
LogP2.84
Rot. Bonds3

About 2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid

2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid (PubChem CID 68662783) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid
PubChem CID68662783
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C12H10BrFN2O2/c1-7-11(13)12(16(15-7)6-10(17)18)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3,(H,17,18)
InChIKeySQLXLADLQDBJIR-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid (CID 68662783) is 2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid is Cc1nn(CC(=O)O)c(-c2ccc(F)cc2)c1Br.
What is the InChIKey of 2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid?
The InChIKey is SQLXLADLQDBJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-7-11(13)12(16(15-7)6-10(17)18)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid?
2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid has a molecular weight of 313.13 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 68662783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).