ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate

C14H14N2O5 — CID 703756

IUPACethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCCO3)cc1O
InChIInChI=1S/C14H14N2O5/c1-2-19-14(18)13-10(17)8-16(15-13)9-3-4-11-12(7-9)21-6-5-20-11/h3-4,7-8,17H,2,5-6H2,1H3
InChIKeyIBFLUSMRXQCEJN-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.53
Rot. Bonds3

About ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate

ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate (PubChem CID 703756) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate
PubChem CID703756
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Nameethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCCO3)cc1O
InChIInChI=1S/C14H14N2O5/c1-2-19-14(18)13-10(17)8-16(15-13)9-3-4-11-12(7-9)21-6-5-20-11/h3-4,7-8,17H,2,5-6H2,1H3
InChIKeyIBFLUSMRXQCEJN-UHFFFAOYSA-N
XLogP1.53
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate (CID 703756) is ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc3c(c2)OCCO3)cc1O.
What is the InChIKey of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate?
The InChIKey is IBFLUSMRXQCEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-2-19-14(18)13-10(17)8-16(15-13)9-3-4-11-12(7-9)21-6-5-20-11/h3-4,7-8,17H,2,5-6H2,1H3.
What are the key properties of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate?
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate has a molecular weight of 290.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyrazole-3-carboxylate is sourced from PubChem (CID 703756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).