3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid

C14H13FN2O4 — CID 117471857

IUPAC3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid
SMILESCC(F)c1cc2c(cc1-c1cc(C(=O)O)[nH]n1)OCCO2
InChIInChI=1S/C14H13FN2O4/c1-7(15)8-4-12-13(21-3-2-20-12)5-9(8)10-6-11(14(18)19)17-16-10/h4-7H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyZODULKVZQCYYEF-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.58
Rot. Bonds3

About 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid

3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 117471857) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid
PubChem CID117471857
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid
SMILESCC(F)c1cc2c(cc1-c1cc(C(=O)O)[nH]n1)OCCO2
InChIInChI=1S/C14H13FN2O4/c1-7(15)8-4-12-13(21-3-2-20-12)5-9(8)10-6-11(14(18)19)17-16-10/h4-7H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyZODULKVZQCYYEF-UHFFFAOYSA-N
XLogP2.58
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid with MolForge

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Related Compounds

5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid
CID 117491488
3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 136997983
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117367294
5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid
CID 117492259
3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117404383
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid
CID 117404393
3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117449628
3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117475203
3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117475202
3-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117395889
3-[2-(2-fluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117373132
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid
CID 117453579

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid (CID 117471857) is 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid is CC(F)c1cc2c(cc1-c1cc(C(=O)O)[nH]n1)OCCO2.
What is the InChIKey of 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is ZODULKVZQCYYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-7(15)8-4-12-13(21-3-2-20-12)5-9(8)10-6-11(14(18)19)17-16-10/h4-7H,2-3H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid?
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 292.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117471857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).