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

C18H19N3O5 — CID 168633099

IUPACdimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3ccc(C)n3)cc2)COC1
InChIInChI=1S/C18H19N3O5/c1-12-8-9-21(19-12)14-6-4-13(5-7-14)20-11-26-10-15(17(22)24-2)16(20)18(23)25-3/h4-9H,10-11H2,1-3H3
InChIKeyJZPARRQTSFEICG-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.57
Rot. Bonds4

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

dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633099) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633099
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Namedimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3ccc(C)n3)cc2)COC1
InChIInChI=1S/C18H19N3O5/c1-12-8-9-21(19-12)14-6-4-13(5-7-14)20-11-26-10-15(17(22)24-2)16(20)18(23)25-3/h4-9H,10-11H2,1-3H3
InChIKeyJZPARRQTSFEICG-UHFFFAOYSA-N
XLogP1.57
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634459
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-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874
dimethyl 3-[4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600791
dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636175
dimethyl 3-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632800
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633099) is dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-n3ccc(C)n3)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is JZPARRQTSFEICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-12-8-9-21(19-12)14-6-4-13(5-7-14)20-11-26-10-15(17(22)24-2)16(20)18(23)25-3/h4-9H,10-11H2,1-3H3.
What are the key properties of dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 357.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).