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

C22H23N5O5 — CID 168634024

IUPACdimethyl 3-[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3ccc(-c4cnn(C)c4C)n3)cc2)COC1
InChIInChI=1S/C22H23N5O5/c1-14-17(11-23-25(14)2)19-9-10-27(24-19)16-7-5-15(6-8-16)26-13-32-12-18(21(28)30-3)20(26)22(29)31-4/h5-11H,12-13H2,1-4H3
InChIKeyLFQYZLFFTVXGTG-UHFFFAOYSA-N
MW437.46 g/mol
LogP1.98
Rot. Bonds5

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

dimethyl 3-[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634024) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is dimethyl 3-[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634024
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Namedimethyl 3-[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3ccc(-c4cnn(C)c4C)n3)cc2)COC1
InChIInChI=1S/C22H23N5O5/c1-14-17(11-23-25(14)2)19-9-10-27(24-19)16-7-5-15(6-8-16)26-13-32-12-18(21(28)30-3)20(26)22(29)31-4/h5-11H,12-13H2,1-4H3
InChIKeyLFQYZLFFTVXGTG-UHFFFAOYSA-N
XLogP1.98
TPSA100.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633099
dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634459
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632873
dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635114
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-[4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600791
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874
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-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631565

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634024) is dimethyl 3-[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-n3ccc(-c4cnn(C)c4C)n3)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is LFQYZLFFTVXGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-14-17(11-23-25(14)2)19-9-10-27(24-19)16-7-5-15(6-8-16)26-13-32-12-18(21(28)30-3)20(26)22(29)31-4/h5-11H,12-13H2,1-4H3.
What are the key properties of dimethyl 3-[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 437.46 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).