3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid

C14H15ClN2O4 — CID 62127778

IUPAC3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid
SMILESCCn1cc(COc2c(Cl)cc(C(=O)O)cc2OC)cn1
InChIInChI=1S/C14H15ClN2O4/c1-3-17-7-9(6-16-17)8-21-13-11(15)4-10(14(18)19)5-12(13)20-2/h4-7H,3,8H2,1-2H3,(H,18,19)
InChIKeyMERSWXAJSXVGDT-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.84
Rot. Bonds6

About 3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid

3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid (PubChem CID 62127778) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid
PubChem CID62127778
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid
SMILESCCn1cc(COc2c(Cl)cc(C(=O)O)cc2OC)cn1
InChIInChI=1S/C14H15ClN2O4/c1-3-17-7-9(6-16-17)8-21-13-11(15)4-10(14(18)19)5-12(13)20-2/h4-7H,3,8H2,1-2H3,(H,18,19)
InChIKeyMERSWXAJSXVGDT-UHFFFAOYSA-N
XLogP2.84
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
4-[[4-(bromomethyl)-2,6-dimethoxyphenoxy]methyl]-1-ethylpyrazole
CID 62125862
4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethylpyrazole
CID 104666304
3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoic acid
CID 16770015
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid
CID 55040942
3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]-5-methoxybenzoic acid
CID 62737339
3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid
CID 43646189
1-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methoxyphenyl]ethanone
CID 62127437
5-[(1-ethylpyrazol-4-yl)methoxy]pyridine-3-carboxylic acid
CID 63852192
3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 104651180
3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
CID 65369806
[3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine
CID 62126683

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid?
The IUPAC name of 3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid (CID 62127778) is 3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid.
What is the SMILES notation for 3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid?
The canonical SMILES for 3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid is CCn1cc(COc2c(Cl)cc(C(=O)O)cc2OC)cn1.
What is the InChIKey of 3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid?
The InChIKey is MERSWXAJSXVGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-3-17-7-9(6-16-17)8-21-13-11(15)4-10(14(18)19)5-12(13)20-2/h4-7H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid?
3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid has a molecular weight of 310.74 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid is sourced from PubChem (CID 62127778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).