7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate

C15H23N3O4 — CID 170778463

IUPAC7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate
SMILESCCOC(=O)c1n[nH]c2c1CCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H23N3O4/c1-5-21-13(19)12-10-7-6-8-18(9-11(10)16-17-12)14(20)22-15(2,3)4/h5-9H2,1-4H3,(H,16,17)
InChIKeyFEUMUYPMYIMZOX-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.27
Rot. Bonds2

About 7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate

7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate (PubChem CID 170778463) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate
PubChem CID170778463
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate
SMILESCCOC(=O)c1n[nH]c2c1CCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H23N3O4/c1-5-21-13(19)12-10-7-6-8-18(9-11(10)16-17-12)14(20)22-15(2,3)4/h5-9H2,1-4H3,(H,16,17)
InChIKeyFEUMUYPMYIMZOX-UHFFFAOYSA-N
XLogP2.27
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate with MolForge

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Related Compounds

5-O-tert-butyl 3-O-(chloromethyl) 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 165439276
tert-butyl 3-ethoxy-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 118570120
tert-butyl 3-(4-acetylpiperazine-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 84576063
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid
CID 71773207
tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 82585307
tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 146657495
tert-butyl 3-(butylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 82585306
tert-butyl 3-(3-ethylazetidine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 166236396
tert-butyl 3-[(2-ethylphenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 84575552
tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 50992799
ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 21056777
tert-butyl 3-(2-methoxyethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 42873438

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate (CID 170778463) is 7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate is CCOC(=O)c1n[nH]c2c1CCCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate?
The InChIKey is FEUMUYPMYIMZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-5-21-13(19)12-10-7-6-8-18(9-11(10)16-17-12)14(20)22-15(2,3)4/h5-9H2,1-4H3,(H,16,17).
What are the key properties of 7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate?
7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate has a molecular weight of 309.37 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate is sourced from PubChem (CID 170778463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).