dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate

C23H20N4O4 — CID 168649641

IUPACdimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3ccnc4cc(C)nn34)c2)C=CC=C1
InChIInChI=1S/C23H20N4O4/c1-15-13-20-24-11-10-19(27(20)25-15)16-7-6-8-17(14-16)26-12-5-4-9-18(22(28)30-2)21(26)23(29)31-3/h4-14H,1-3H3
InChIKeyWVISADITODHERF-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.19
Rot. Bonds4

About dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649641) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168649641
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Namedimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3ccnc4cc(C)nn34)c2)C=CC=C1
InChIInChI=1S/C23H20N4O4/c1-15-13-20-24-11-10-19(27(20)25-15)16-7-6-8-17(14-16)26-12-5-4-9-18(22(28)30-2)21(26)23(29)31-3/h4-14H,1-3H3
InChIKeyWVISADITODHERF-UHFFFAOYSA-N
XLogP3.19
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647030
dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647937
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647484
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648685
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648395
dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646563
dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168648293

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate (CID 168649641) is dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3ccnc4cc(C)nn34)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is WVISADITODHERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-15-13-20-24-11-10-19(27(20)25-15)16-7-6-8-17(14-16)26-12-5-4-9-18(22(28)30-2)21(26)23(29)31-3/h4-14H,1-3H3.
What are the key properties of dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 416.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).