methyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate

C12H10N2O5 — CID 2340362

IUPACmethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc3c(c2)OCO3)cc1O
InChIInChI=1S/C12H10N2O5/c1-17-12(16)11-8(15)5-14(13-11)7-2-3-9-10(4-7)19-6-18-9/h2-5,15H,6H2,1H3
InChIKeyRVUQKIXCRFXABZ-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.09
Rot. Bonds2

About methyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate

methyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate (PubChem CID 2340362) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is methyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate
PubChem CID2340362
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Namemethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc3c(c2)OCO3)cc1O
InChIInChI=1S/C12H10N2O5/c1-17-12(16)11-8(15)5-14(13-11)7-2-3-9-10(4-7)19-6-18-9/h2-5,15H,6H2,1H3
InChIKeyRVUQKIXCRFXABZ-UHFFFAOYSA-N
XLogP1.09
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate?
The IUPAC name of methyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate (CID 2340362) is methyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate is COC(=O)c1nn(-c2ccc3c(c2)OCO3)cc1O.
What is the InChIKey of methyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate?
The InChIKey is RVUQKIXCRFXABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-17-12(16)11-8(15)5-14(13-11)7-2-3-9-10(4-7)19-6-18-9/h2-5,15H,6H2,1H3.
What are the key properties of methyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate?
methyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate has a molecular weight of 262.22 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate is sourced from PubChem (CID 2340362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).