5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid

C12H12N2O3 — CID 116792581

IUPAC5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid
SMILESCc1ccc(Oc2cnn(C)c2)c(C(=O)O)c1
InChIInChI=1S/C12H12N2O3/c1-8-3-4-11(10(5-8)12(15)16)17-9-6-13-14(2)7-9/h3-7H,1-2H3,(H,15,16)
InChIKeyOHXXZBGVXKONSU-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.22
Rot. Bonds3

About 5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid

5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid (PubChem CID 116792581) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid
PubChem CID116792581
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid
SMILESCc1ccc(Oc2cnn(C)c2)c(C(=O)O)c1
InChIInChI=1S/C12H12N2O3/c1-8-3-4-11(10(5-8)12(15)16)17-9-6-13-14(2)7-9/h3-7H,1-2H3,(H,15,16)
InChIKeyOHXXZBGVXKONSU-UHFFFAOYSA-N
XLogP2.22
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116793229
5-methyl-2-(1-methylpyrazol-4-yl)oxybenzenecarboximidamide
CID 107930884
3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116792565
2-(3,5-dimethylphenoxy)-5-methylbenzoic acid
CID 55192437
3-amino-4-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116793241
[5-methyl-2-(1-methylpyrazol-4-yl)oxyphenyl]methanamine
CID 107926547
2-(4-fluorophenoxy)-5-methylbenzoic acid
CID 22767862
2-bromo-6-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 114888730
2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116792576
5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid
CID 114896196
2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid
CID 104606523
4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole
CID 107089225

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid?
The IUPAC name of 5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid (CID 116792581) is 5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid.
What is the SMILES notation for 5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid?
The canonical SMILES for 5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid is Cc1ccc(Oc2cnn(C)c2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid?
The InChIKey is OHXXZBGVXKONSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8-3-4-11(10(5-8)12(15)16)17-9-6-13-14(2)7-9/h3-7H,1-2H3,(H,15,16).
What are the key properties of 5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid?
5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid has a molecular weight of 232.24 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid is sourced from PubChem (CID 116792581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).