2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid

C13H13BrN2O2 — CID 116817944

IUPAC2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
SMILESCc1ccc(-n2nc(C)c(CC(=O)O)c2Br)cc1
InChIInChI=1S/C13H13BrN2O2/c1-8-3-5-10(6-4-8)16-13(14)11(7-12(17)18)9(2)15-16/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyDEWJTIJFBPKZPG-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.88
Rot. Bonds3

About 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid

2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid (PubChem CID 116817944) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
PubChem CID116817944
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
SMILESCc1ccc(-n2nc(C)c(CC(=O)O)c2Br)cc1
InChIInChI=1S/C13H13BrN2O2/c1-8-3-5-10(6-4-8)16-13(14)11(7-12(17)18)9(2)15-16/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyDEWJTIJFBPKZPG-UHFFFAOYSA-N
XLogP2.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-methoxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 117124290
2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid
CID 116817945
2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile
CID 116818042
2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
CID 50888643
2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 175229448
2-[5-fluoro-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 115040037
2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 63871923
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol
CID 116817986
2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82483970
2-[1-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 82132502
2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 53214262

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid (CID 116817944) is 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid is Cc1ccc(-n2nc(C)c(CC(=O)O)c2Br)cc1.
What is the InChIKey of 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid?
The InChIKey is DEWJTIJFBPKZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8-3-5-10(6-4-8)16-13(14)11(7-12(17)18)9(2)15-16/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid?
2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid has a molecular weight of 309.16 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 116817944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).