5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate

C15H23N3O4 — CID 124518597

IUPAC5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2n(n1)CCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H23N3O4/c1-5-21-13(19)12-9-11-10-17(7-6-8-18(11)16-12)14(20)22-15(2,3)4/h9H,5-8,10H2,1-4H3
InChIKeySOHDLTQLRQZHBX-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.20
Rot. Bonds2

About 5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate

5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate (PubChem CID 124518597) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
PubChem CID124518597
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2n(n1)CCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H23N3O4/c1-5-21-13(19)12-9-11-10-17(7-6-8-18(11)16-12)14(20)22-15(2,3)4/h9H,5-8,10H2,1-4H3
InChIKeySOHDLTQLRQZHBX-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate with MolForge

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Related Compounds

tert-butyl 2-[bis(trideuteriomethyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 176852994
5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 131696389
tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 169145324
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 112547163
(3,5-dimethylphenyl)methyl 2-carbonochloridoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 157140849
ethyl 5-cyclobutyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 176717659
tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate
CID 168882269
ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 58465597
tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 171367748
tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121229919
tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622287
tert-butyl 2-(chloromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 130114897

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate (CID 124518597) is 5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate is CCOC(=O)c1cc2n(n1)CCCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The InChIKey is SOHDLTQLRQZHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-5-21-13(19)12-9-11-10-17(7-6-8-18(11)16-12)14(20)22-15(2,3)4/h9H,5-8,10H2,1-4H3.
What are the key properties of 5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate has a molecular weight of 309.37 g/mol, XLogP of 2.20, 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 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate is sourced from PubChem (CID 124518597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).