3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid

C12H12N2O3 — CID 116792565

IUPAC3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1cnn(C)c1
InChIInChI=1S/C12H12N2O3/c1-8-5-9(12(15)16)3-4-11(8)17-10-6-13-14(2)7-10/h3-7H,1-2H3,(H,15,16)
InChIKeyDLWHHZRCLVPEAQ-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.22
Rot. Bonds3

About 3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid

3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid (PubChem CID 116792565) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid
PubChem CID116792565
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1cnn(C)c1
InChIInChI=1S/C12H12N2O3/c1-8-5-9(12(15)16)3-4-11(8)17-10-6-13-14(2)7-10/h3-7H,1-2H3,(H,15,16)
InChIKeyDLWHHZRCLVPEAQ-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

3-amino-4-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116793241
5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116792581
5-amino-2-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116793229
4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole
CID 107089225
4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116792584
4-amino-3-(1-methylpyrazol-4-yl)oxybenzamide
CID 116792417
6-[(1-methylpyrazol-4-yl)oxymethyl]pyridine-3-carboxylic acid
CID 116792096
3-methyl-4-(1-methyltetrazol-5-yl)oxybenzoic acid
CID 107672794
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
2-bromo-6-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 114888730
4-[(5-fluoro-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672839
4-(2-methoxyphenoxy)-3-methylbenzoic acid
CID 62120451

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid?
The IUPAC name of 3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid (CID 116792565) is 3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid.
What is the SMILES notation for 3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid?
The canonical SMILES for 3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid is Cc1cc(C(=O)O)ccc1Oc1cnn(C)c1.
What is the InChIKey of 3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid?
The InChIKey is DLWHHZRCLVPEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8-5-9(12(15)16)3-4-11(8)17-10-6-13-14(2)7-10/h3-7H,1-2H3,(H,15,16).
What are the key properties of 3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid?
3-methyl-4-(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 3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid is sourced from PubChem (CID 116792565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).