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

C18H18ClN3O5 — CID 168634003

IUPACdimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(Cn3cc(Cl)cn3)c2)COC1
InChIInChI=1S/C18H18ClN3O5/c1-25-17(23)15-10-27-11-22(16(15)18(24)26-2)14-5-3-4-12(6-14)8-21-9-13(19)7-20-21/h3-7,9H,8,10-11H2,1-2H3
InChIKeyLYHQKSLYPLEFIE-UHFFFAOYSA-N
MW391.81 g/mol
LogP1.98
Rot. Bonds5

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

dimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634003) has the molecular formula C18H18ClN3O5 and a molecular weight of 391.81 g/mol. Its IUPAC name is dimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634003
Molecular FormulaC18H18ClN3O5
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Namedimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(Cn3cc(Cl)cn3)c2)COC1
InChIInChI=1S/C18H18ClN3O5/c1-25-17(23)15-10-27-11-22(16(15)18(24)26-2)14-5-3-4-12(6-14)8-21-9-13(19)7-20-21/h3-7,9H,8,10-11H2,1-2H3
InChIKeyLYHQKSLYPLEFIE-UHFFFAOYSA-N
XLogP1.98
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate
CID 168648523
dimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635664
dimethyl 3-[3-(diethylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632662
[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
CID 168631517
dimethyl 3-[3-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634119
dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633773
dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631652
dimethyl 3-[3-(5-methyltetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632466
dimethyl 3-(3-benzyl-4-oxoquinazolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633062
3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid
CID 168633227
dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632059
dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633228

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634003) is dimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(Cn3cc(Cl)cn3)c2)COC1.
What is the InChIKey of dimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is LYHQKSLYPLEFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5/c1-25-17(23)15-10-27-11-22(16(15)18(24)26-2)14-5-3-4-12(6-14)8-21-9-13(19)7-20-21/h3-7,9H,8,10-11H2,1-2H3.
What are the key properties of dimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 391.81 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).