5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate

C21H25F2N3O4 — CID 58504323

IUPAC5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CN(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C21H25F2N3O4/c1-5-29-19(27)18-14-12-25(20(28)30-21(2,3)4)10-6-7-17(14)26(24-18)13-8-9-15(22)16(23)11-13/h8-9,11H,5-7,10,12H2,1-4H3
InChIKeyREZITJURYRDURI-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.01
Rot. Bonds3

About 5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate (PubChem CID 58504323) has the molecular formula C21H25F2N3O4 and a molecular weight of 421.44 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate
PubChem CID58504323
Molecular FormulaC21H25F2N3O4
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC Name5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CN(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C21H25F2N3O4/c1-5-29-19(27)18-14-12-25(20(28)30-21(2,3)4)10-6-7-17(14)26(24-18)13-8-9-15(22)16(23)11-13/h8-9,11H,5-7,10,12H2,1-4H3
InChIKeyREZITJURYRDURI-UHFFFAOYSA-N
XLogP4.01
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate (CID 58504323) is 5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate is CCOC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CN(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate?
The InChIKey is REZITJURYRDURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O4/c1-5-29-19(27)18-14-12-25(20(28)30-21(2,3)4)10-6-7-17(14)26(24-18)13-8-9-15(22)16(23)11-13/h8-9,11H,5-7,10,12H2,1-4H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate has a molecular weight of 421.44 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate is sourced from PubChem (CID 58504323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).