2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid

C15H17BrN2O2 — CID 116818391

IUPAC2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid
SMILESCc1cc(-n2nc(C(C)(C)C(=O)O)cc2C)ccc1Br
InChIInChI=1S/C15H17BrN2O2/c1-9-7-11(5-6-12(9)16)18-10(2)8-13(17-18)15(3,4)14(19)20/h5-8H,1-4H3,(H,19,20)
InChIKeyLTAQTFWCGVNHRO-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.61
Rot. Bonds3

About 2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid

2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid (PubChem CID 116818391) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid
PubChem CID116818391
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid
SMILESCc1cc(-n2nc(C(C)(C)C(=O)O)cc2C)ccc1Br
InChIInChI=1S/C15H17BrN2O2/c1-9-7-11(5-6-12(9)16)18-10(2)8-13(17-18)15(3,4)14(19)20/h5-8H,1-4H3,(H,19,20)
InChIKeyLTAQTFWCGVNHRO-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid (CID 116818391) is 2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid is Cc1cc(-n2nc(C(C)(C)C(=O)O)cc2C)ccc1Br.
What is the InChIKey of 2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid?
The InChIKey is LTAQTFWCGVNHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-9-7-11(5-6-12(9)16)18-10(2)8-13(17-18)15(3,4)14(19)20/h5-8H,1-4H3,(H,19,20).
What are the key properties of 2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid?
2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid has a molecular weight of 337.22 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 116818391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).