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

C12H12N2O2 — CID 83887006

IUPAC2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid
SMILESCc1cccc(-n2cc(CC(=O)O)cn2)c1
InChIInChI=1S/C12H12N2O2/c1-9-3-2-4-11(5-9)14-8-10(7-13-14)6-12(15)16/h2-5,7-8H,6H2,1H3,(H,15,16)
InChIKeyXPSTYMPXUFPDJQ-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.81
Rot. Bonds3

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

2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid (PubChem CID 83887006) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid
PubChem CID83887006
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid
SMILESCc1cccc(-n2cc(CC(=O)O)cn2)c1
InChIInChI=1S/C12H12N2O2/c1-9-3-2-4-11(5-9)14-8-10(7-13-14)6-12(15)16/h2-5,7-8H,6H2,1H3,(H,15,16)
InChIKeyXPSTYMPXUFPDJQ-UHFFFAOYSA-N
XLogP1.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-ethylphenyl)pyrazol-4-yl]acetic acid
CID 66938119
N-tert-butyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 47141475
2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 16787671
N-[2-(N-ethyl-3-methylanilino)ethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 47018637
1-(3-methylphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 28663771
2-(4,5-dimethylimidazol-1-yl)-N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]acetamide
CID 91835564
(4R)-8-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 124753241
2-amino-1-[1-(3-methylphenyl)pyrazol-4-yl]ethanol
CID 83887534
(3-methylphenyl)-(1-phenylpyrazol-4-yl)methanone
CID 43340191
N'-acetyl-2-(1-phenylpyrazol-4-yl)acetohydrazide
CID 30905613
(2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 126434923
3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 83894149

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid (CID 83887006) is 2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid is Cc1cccc(-n2cc(CC(=O)O)cn2)c1.
What is the InChIKey of 2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid?
The InChIKey is XPSTYMPXUFPDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9-3-2-4-11(5-9)14-8-10(7-13-14)6-12(15)16/h2-5,7-8H,6H2,1H3,(H,15,16).
What are the key properties of 2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid?
2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid has a molecular weight of 216.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 83887006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).