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

C14H15BrN2O2 — CID 116817945

IUPAC2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid
SMILESCc1ccc(-n2nc(C)c(CC(=O)O)c2Br)c(C)c1
InChIInChI=1S/C14H15BrN2O2/c1-8-4-5-12(9(2)6-8)17-14(15)11(7-13(18)19)10(3)16-17/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyZYKNWJGOCWDTPC-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.19
Rot. Bonds3

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

2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid (PubChem CID 116817945) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid
PubChem CID116817945
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid
SMILESCc1ccc(-n2nc(C)c(CC(=O)O)c2Br)c(C)c1
InChIInChI=1S/C14H15BrN2O2/c1-8-4-5-12(9(2)6-8)17-14(15)11(7-13(18)19)10(3)16-17/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyZYKNWJGOCWDTPC-UHFFFAOYSA-N
XLogP3.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 116817944
2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]ethanamine
CID 116818013
2-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419241
1-(2,4-dimethylphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39348257
2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid
CID 104508500
2-[1-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 82132502
N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 61271721
2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
CID 62410277
2-[5-methoxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 117124290
2-[1-(2,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82420431
2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 107111691
2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79225696

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid (CID 116817945) is 2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid is Cc1ccc(-n2nc(C)c(CC(=O)O)c2Br)c(C)c1.
What is the InChIKey of 2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid?
The InChIKey is ZYKNWJGOCWDTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-8-4-5-12(9(2)6-8)17-14(15)11(7-13(18)19)10(3)16-17/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid?
2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid has a molecular weight of 323.19 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 116817945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).