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

C18H18BrN3O5 — CID 168635664

IUPACdimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nn(C)cc3Br)c2)COC1
InChIInChI=1S/C18H18BrN3O5/c1-21-8-14(19)15(20-21)11-5-4-6-12(7-11)22-10-27-9-13(17(23)25-2)16(22)18(24)26-3/h4-8H,9-10H2,1-3H3
InChIKeyNYFRNLMIOXKQOU-UHFFFAOYSA-N
MW436.26 g/mol
LogP2.24
Rot. Bonds4

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

dimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635664) has the molecular formula C18H18BrN3O5 and a molecular weight of 436.26 g/mol. Its IUPAC name is dimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635664
Molecular FormulaC18H18BrN3O5
Molecular Weight436.26 g/mol
Exact Mass435.04
IUPAC Namedimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nn(C)cc3Br)c2)COC1
InChIInChI=1S/C18H18BrN3O5/c1-21-8-14(19)15(20-21)11-5-4-6-12(7-11)22-10-27-9-13(17(23)25-2)16(22)18(24)26-3/h4-8H,9-10H2,1-3H3
InChIKeyNYFRNLMIOXKQOU-UHFFFAOYSA-N
XLogP2.24
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635664) is dimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nn(C)cc3Br)c2)COC1.
What is the InChIKey of dimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is NYFRNLMIOXKQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5/c1-21-8-14(19)15(20-21)11-5-4-6-12(7-11)22-10-27-9-13(17(23)25-2)16(22)18(24)26-3/h4-8H,9-10H2,1-3H3.
What are the key properties of dimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 436.26 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).