tert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C12H20N4O2 — CID 138991444

IUPACtert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccnn2CC(N)C1
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)15-6-9(13)7-16-10(8-15)4-5-14-16/h4-5,9H,6-8,13H2,1-3H3
InChIKeyXJIHOWQDWQYNKC-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.96
Rot. Bonds

About tert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

tert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 138991444) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is tert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID138991444
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nametert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccnn2CC(N)C1
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)15-6-9(13)7-16-10(8-15)4-5-14-16/h4-5,9H,6-8,13H2,1-3H3
InChIKeyXJIHOWQDWQYNKC-UHFFFAOYSA-N
XLogP0.96
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of tert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 138991444) is tert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for tert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2ccnn2CC(N)C1.
What is the InChIKey of tert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is XJIHOWQDWQYNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)15-6-9(13)7-16-10(8-15)4-5-14-16/h4-5,9H,6-8,13H2,1-3H3.
What are the key properties of tert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
tert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 252.32 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 138991444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).