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

C15H15FN2O4 — CID 117491488

IUPAC5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid
SMILESCC(F)c1cc2c(cc1-c1cc(C(=O)O)nn1C)OCCO2
InChIInChI=1S/C15H15FN2O4/c1-8(16)9-5-13-14(22-4-3-21-13)6-10(9)12-7-11(15(19)20)17-18(12)2/h5-8H,3-4H2,1-2H3,(H,19,20)
InChIKeyIEHWZEQSEQMPAG-UHFFFAOYSA-N
MW306.29 g/mol
LogP2.59
Rot. Bonds3

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

5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 117491488) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid
PubChem CID117491488
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid
SMILESCC(F)c1cc2c(cc1-c1cc(C(=O)O)nn1C)OCCO2
InChIInChI=1S/C15H15FN2O4/c1-8(16)9-5-13-14(22-4-3-21-13)6-10(9)12-7-11(15(19)20)17-18(12)2/h5-8H,3-4H2,1-2H3,(H,19,20)
InChIKeyIEHWZEQSEQMPAG-UHFFFAOYSA-N
XLogP2.59
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid
CID 117492259
5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117497729
5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117468837
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid
CID 117471857
5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117465705
5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid
CID 117478676
5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117493530
5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117481035
5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 136998301
5-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 136928655
5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid
CID 135547041
1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid
CID 117404407

Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid (CID 117491488) is 5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid is CC(F)c1cc2c(cc1-c1cc(C(=O)O)nn1C)OCCO2.
What is the InChIKey of 5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is IEHWZEQSEQMPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4/c1-8(16)9-5-13-14(22-4-3-21-13)6-10(9)12-7-11(15(19)20)17-18(12)2/h5-8H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid?
5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 306.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117491488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).