dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C20H23N3O6 — CID 168635114

IUPACdimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCc3cn(C)nc3C)cc2)COC1
InChIInChI=1S/C20H23N3O6/c1-13-14(9-22(2)21-13)10-29-16-7-5-15(6-8-16)23-12-28-11-17(19(24)26-3)18(23)20(25)27-4/h5-9H,10-12H2,1-4H3
InChIKeyFUKPPJPIAOBWPJ-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.70
Rot. Bonds6

About dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635114) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635114
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Namedimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCc3cn(C)nc3C)cc2)COC1
InChIInChI=1S/C20H23N3O6/c1-13-14(9-22(2)21-13)10-29-16-7-5-15(6-8-16)23-12-28-11-17(19(24)26-3)18(23)20(25)27-4/h5-9H,10-12H2,1-4H3
InChIKeyFUKPPJPIAOBWPJ-UHFFFAOYSA-N
XLogP1.70
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[4-(cyclopropylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634598
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633099
dimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632435
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874
dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634459
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633683
dimethyl 3-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632800
dimethyl 3-[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634024
dimethyl 3-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633423

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635114) is dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OCc3cn(C)nc3C)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is FUKPPJPIAOBWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-13-14(9-22(2)21-13)10-29-16-7-5-15(6-8-16)23-12-28-11-17(19(24)26-3)18(23)20(25)27-4/h5-9H,10-12H2,1-4H3.
What are the key properties of dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 401.42 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).