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

C13H13ClN2O4 — CID 104665657

IUPAC5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
SMILESCOc1cc(Cl)cc(C(=O)O)c1OCc1cnn(C)c1
InChIInChI=1S/C13H13ClN2O4/c1-16-6-8(5-15-16)7-20-12-10(13(17)18)3-9(14)4-11(12)19-2/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyWAVXLYHGXGASPH-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.36
Rot. Bonds5

About 5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid

5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid (PubChem CID 104665657) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
PubChem CID104665657
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
SMILESCOc1cc(Cl)cc(C(=O)O)c1OCc1cnn(C)c1
InChIInChI=1S/C13H13ClN2O4/c1-16-6-8(5-15-16)7-20-12-10(13(17)18)3-9(14)4-11(12)19-2/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyWAVXLYHGXGASPH-UHFFFAOYSA-N
XLogP2.36
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 54929892
5-chloro-3-methoxy-2-(methoxymethoxy)benzoic acid
CID 104665647
5-chloro-3-methoxy-2-(1,2-oxazol-5-ylmethoxy)benzoic acid
CID 104665658
5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
CID 19693334
5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid
CID 113438811
2-[(2-bromophenyl)methoxy]-5-chloro-3-methoxybenzoic acid
CID 104665659
3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid
CID 62127778
5-chloro-3-methoxy-2-(3-methylbutoxy)benzoic acid
CID 113438800
5-chloro-2-heptoxy-3-methoxybenzoic acid
CID 104665678
2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 107675415
5-chloro-2-(cyclohexylmethoxy)-3-methoxybenzoic acid
CID 104665725
5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid
CID 113438799

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid?
The IUPAC name of 5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid (CID 104665657) is 5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid.
What is the SMILES notation for 5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid?
The canonical SMILES for 5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid is COc1cc(Cl)cc(C(=O)O)c1OCc1cnn(C)c1.
What is the InChIKey of 5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid?
The InChIKey is WAVXLYHGXGASPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-16-6-8(5-15-16)7-20-12-10(13(17)18)3-9(14)4-11(12)19-2/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid?
5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid has a molecular weight of 296.71 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methoxy-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid is sourced from PubChem (CID 104665657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).