1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid

C13H12N2O4 — CID 82361143

IUPAC1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12N2O4/c1-2-10-9(13(16)17)6-14-15(10)8-3-4-11-12(5-8)19-7-18-11/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyRDJFSDLTJZNGRM-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.86
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid

1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid (PubChem CID 82361143) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
PubChem CID82361143
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12N2O4/c1-2-10-9(13(16)17)6-14-15(10)8-3-4-11-12(5-8)19-7-18-11/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyRDJFSDLTJZNGRM-UHFFFAOYSA-N
XLogP1.86
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 55569850
[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol
CID 56686707
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
CID 82196896
1-(3,4-dimethylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 82361185
1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952646
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile
CID 82196895
5-ethyl-1-(2-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 82361158
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 125171295
N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20914926
5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221801
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 134043311
1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid
CID 71821437

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid (CID 82361143) is 1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid is CCc1c(C(=O)O)cnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid?
The InChIKey is RDJFSDLTJZNGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-2-10-9(13(16)17)6-14-15(10)8-3-4-11-12(5-8)19-7-18-11/h3-6H,2,7H2,1H3,(H,16,17).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid?
1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 82361143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).