5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid

C14H14N2O5 — CID 117468837

IUPAC5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)nn2C)ccc2c1OCCO2
InChIInChI=1S/C14H14N2O5/c1-16-10(7-9(15-16)14(17)18)8-3-4-11-13(12(8)19-2)21-6-5-20-11/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyJXXWDGOXWXALGY-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.57
Rot. Bonds3

About 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid

5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117468837) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117468837
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)nn2C)ccc2c1OCCO2
InChIInChI=1S/C14H14N2O5/c1-16-10(7-9(15-16)14(17)18)8-3-4-11-13(12(8)19-2)21-6-5-20-11/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyJXXWDGOXWXALGY-UHFFFAOYSA-N
XLogP1.57
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117465705
5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117493530
5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid
CID 117489528
1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid
CID 117404407
5-(4-methoxy-1-methylindol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117459375
5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117497729
5-[2,4-dimethoxy-3-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 117491526
5-(4-chloro-3-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117458112
5-(2-hydroxy-3,4-dimethoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136932005
5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469018
5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 136998301
5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid
CID 117491488

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid (CID 117468837) is 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid is COc1c(-c2cc(C(=O)O)nn2C)ccc2c1OCCO2.
What is the InChIKey of 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is JXXWDGOXWXALGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-16-10(7-9(15-16)14(17)18)8-3-4-11-13(12(8)19-2)21-6-5-20-11/h3-4,7H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid?
5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117468837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).