5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate

C15H23N3O4 — CID 171397511

IUPAC5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)Cc2ccnn2C1
InChIInChI=1S/C15H23N3O4/c1-5-21-13(19)11-8-17(14(20)22-15(2,3)4)10-12-6-7-16-18(12)9-11/h6-7,11H,5,8-10H2,1-4H3
InChIKeyJHABHDAVTCCESJ-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.81
Rot. Bonds2

About 5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate

5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate (PubChem CID 171397511) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate
PubChem CID171397511
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)Cc2ccnn2C1
InChIInChI=1S/C15H23N3O4/c1-5-21-13(19)11-8-17(14(20)22-15(2,3)4)10-12-6-7-16-18(12)9-11/h6-7,11H,5,8-10H2,1-4H3
InChIKeyJHABHDAVTCCESJ-UHFFFAOYSA-N
XLogP1.81
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.81
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 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate (CID 171397511) is 5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)Cc2ccnn2C1.
What is the InChIKey of 5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate?
The InChIKey is JHABHDAVTCCESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-5-21-13(19)11-8-17(14(20)22-15(2,3)4)10-12-6-7-16-18(12)9-11/h6-7,11H,5,8-10H2,1-4H3.
What are the key properties of 5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate?
5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate has a molecular weight of 309.37 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate is sourced from PubChem (CID 171397511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).