5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid

C15H16N2O5 — CID 117489528

IUPAC5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid
SMILESCOCc1ccc(-c2cc(C(=O)O)nn2C)c2c1OCCO2
InChIInChI=1S/C15H16N2O5/c1-17-12(7-11(16-17)15(18)19)10-4-3-9(8-20-2)13-14(10)22-6-5-21-13/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyAHDVAPAPMJAFNQ-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.70
Rot. Bonds4

About 5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid

5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 117489528) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid
PubChem CID117489528
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid
SMILESCOCc1ccc(-c2cc(C(=O)O)nn2C)c2c1OCCO2
InChIInChI=1S/C15H16N2O5/c1-17-12(7-11(16-17)15(18)19)10-4-3-9(8-20-2)13-14(10)22-6-5-21-13/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyAHDVAPAPMJAFNQ-UHFFFAOYSA-N
XLogP1.70
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid (CID 117489528) is 5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid is COCc1ccc(-c2cc(C(=O)O)nn2C)c2c1OCCO2.
What is the InChIKey of 5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is AHDVAPAPMJAFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-17-12(7-11(16-17)15(18)19)10-4-3-9(8-20-2)13-14(10)22-6-5-21-13/h3-4,7H,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of 5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid?
5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 304.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117489528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).