3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid

C13H14N2O3 — CID 54929892

IUPAC3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
SMILESCc1cccc(C(=O)O)c1OCc1cnn(C)c1
InChIInChI=1S/C13H14N2O3/c1-9-4-3-5-11(13(16)17)12(9)18-8-10-6-14-15(2)7-10/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyPUUJCKWVVJBFRF-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.01
Rot. Bonds4

About 3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid

3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid (PubChem CID 54929892) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
PubChem CID54929892
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
SMILESCc1cccc(C(=O)O)c1OCc1cnn(C)c1
InChIInChI=1S/C13H14N2O3/c1-9-4-3-5-11(13(16)17)12(9)18-8-10-6-14-15(2)7-10/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyPUUJCKWVVJBFRF-UHFFFAOYSA-N
XLogP2.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 107040940
2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzoic acid
CID 60911444
2-[(3,4-dichlorophenyl)methoxy]-3-methylbenzoic acid
CID 63463861
5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 104665657
3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid
CID 60911050
2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 107675415
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzoic acid
CID 107671163
[3,5-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanol
CID 28933161
3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid
CID 166237731
[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid
CID 83140753
5-[(2,6-dimethylphenoxy)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
CID 42341622
3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 107112612

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid?
The IUPAC name of 3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid (CID 54929892) is 3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid?
The canonical SMILES for 3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid is Cc1cccc(C(=O)O)c1OCc1cnn(C)c1.
What is the InChIKey of 3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid?
The InChIKey is PUUJCKWVVJBFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-4-3-5-11(13(16)17)12(9)18-8-10-6-14-15(2)7-10/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid?
3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid is sourced from PubChem (CID 54929892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).