dimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate

C17H17FN2O7 — CID 156693483

IUPACdimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(CC(=O)C2C=CC3=C(OCCO3)C2F)n1
InChIInChI=1S/C17H17FN2O7/c1-24-16(22)10-7-11(17(23)25-2)20(19-10)8-12(21)9-3-4-13-15(14(9)18)27-6-5-26-13/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyDMJXGZQCDDINBU-UHFFFAOYSA-N
MW380.33 g/mol
LogP0.81
Rot. Bonds5

About dimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate

dimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate (PubChem CID 156693483) has the molecular formula C17H17FN2O7 and a molecular weight of 380.33 g/mol. Its IUPAC name is dimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate
PubChem CID156693483
Molecular FormulaC17H17FN2O7
Molecular Weight380.33 g/mol
Exact Mass380.10
IUPAC Namedimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(CC(=O)C2C=CC3=C(OCCO3)C2F)n1
InChIInChI=1S/C17H17FN2O7/c1-24-16(22)10-7-11(17(23)25-2)20(19-10)8-12(21)9-3-4-13-15(14(9)18)27-6-5-26-13/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyDMJXGZQCDDINBU-UHFFFAOYSA-N
XLogP0.81
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate
CID 155292872
dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate
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methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate
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methyl 3-cyclopropyl-1-ethylpyrazole-5-carboxylate
CID 25247505
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dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
CID 11140407
methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate
CID 171813421
methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate
CID 83834748
methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 121210591
methyl 1-(2-amino-3,3,3-trifluoropropyl)-3-[(3R)-3-methylmorpholin-4-yl]pyrazole-5-carboxylate
CID 163276638
dimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate
CID 13290788
methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate
CID 95142378

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate (CID 156693483) is dimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate is COC(=O)c1cc(C(=O)OC)n(CC(=O)C2C=CC3=C(OCCO3)C2F)n1.
What is the InChIKey of dimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate?
The InChIKey is DMJXGZQCDDINBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O7/c1-24-16(22)10-7-11(17(23)25-2)20(19-10)8-12(21)9-3-4-13-15(14(9)18)27-6-5-26-13/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of dimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate?
dimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate has a molecular weight of 380.33 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 156693483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).