dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate

C21H19N3O6 — CID 168647045

IUPACdimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3ccc(C(=O)OC)n3)cc2)C=CC=C1
InChIInChI=1S/C21H19N3O6/c1-28-19(25)16-6-4-5-12-23(18(16)21(27)30-3)14-7-9-15(10-8-14)24-13-11-17(22-24)20(26)29-2/h4-13H,1-3H3
InChIKeyCMVYMZUXJXMPPC-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.15
Rot. Bonds5

About dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647045) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647045
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Namedimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3ccc(C(=O)OC)n3)cc2)C=CC=C1
InChIInChI=1S/C21H19N3O6/c1-28-19(25)16-6-4-5-12-23(18(16)21(27)30-3)14-7-9-15(10-8-14)24-13-11-17(22-24)20(26)29-2/h4-13H,1-3H3
InChIKeyCMVYMZUXJXMPPC-UHFFFAOYSA-N
XLogP2.15
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[4-(4-bromopyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168649109
dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168646596
dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate
CID 168647233
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
methyl 1-(4-methylphenyl)pyrazole-3-carboxylate
CID 14129279
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate
CID 168647805
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648381
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate (CID 168647045) is dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-n3ccc(C(=O)OC)n3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is CMVYMZUXJXMPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-28-19(25)16-6-4-5-12-23(18(16)21(27)30-3)14-7-9-15(10-8-14)24-13-11-17(22-24)20(26)29-2/h4-13H,1-3H3.
What are the key properties of dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 409.40 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).