5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate

C15H21N3O5 — CID 131696389

IUPAC5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2n(n1)CCCN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C15H21N3O5/c1-5-22-13(20)10-9-11-12(19)17(7-6-8-18(11)16-10)14(21)23-15(2,3)4/h9H,5-8H2,1-4H3
InChIKeyNAJNRDNTRCEUTD-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.84
Rot. Bonds2

About 5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate

5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate (PubChem CID 131696389) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
PubChem CID131696389
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2n(n1)CCCN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C15H21N3O5/c1-5-22-13(20)10-9-11-12(19)17(7-6-8-18(11)16-10)14(21)23-15(2,3)4/h9H,5-8H2,1-4H3
InChIKeyNAJNRDNTRCEUTD-UHFFFAOYSA-N
XLogP1.84
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 124518597
5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate
CID 121229887
tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate
CID 168882269
ethyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 135741928
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate
CID 138857616
ethyl prop-2-ynoate;ethyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 158291247
diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
CID 67475269
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,2-oxazole-3-carboxylate
CID 168510021
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate
CID 134296931

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The IUPAC name of 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) is 5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate is CCOC(=O)c1cc2n(n1)CCCN(C(=O)OC(C)(C)C)C2=O.
What is the InChIKey of 5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The InChIKey is NAJNRDNTRCEUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-5-22-13(20)10-9-11-12(19)17(7-6-8-18(11)16-10)14(21)23-15(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate has a molecular weight of 323.35 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate is sourced from PubChem (CID 131696389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).