tert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate

C12H19N3O2 — CID 67289241

IUPACtert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1CCc2cn[nH]c2CN1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)9-5-4-8-6-14-15-10(8)7-13-9/h6,9,13H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyUVWDCXUGKLKSIW-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.16
Rot. Bonds1

About tert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate

tert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate (PubChem CID 67289241) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate
PubChem CID67289241
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nametert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1CCc2cn[nH]c2CN1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)9-5-4-8-6-14-15-10(8)7-13-9/h6,9,13H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyUVWDCXUGKLKSIW-UHFFFAOYSA-N
XLogP1.16
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)carbamate
CID 68757924
methyl 4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
CID 54595497
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
(6S)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 95566509
(6S)-4,5,6,7-tetrahydro-1H-indazole-6-carboxamide
CID 129322075
N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)acetamide
CID 20546780
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 74600462
tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate
CID 170452721
tert-butyl 5-oxopiperazine-2-carboxylate
CID 103846290
tert-butyl (6S)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate
CID 86308088
ethyl (5S)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
CID 86330706

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate?
The IUPAC name of tert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate (CID 67289241) is tert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate is CC(C)(C)OC(=O)C1CCc2cn[nH]c2CN1.
What is the InChIKey of tert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate?
The InChIKey is UVWDCXUGKLKSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)9-5-4-8-6-14-15-10(8)7-13-9/h6,9,13H,4-5,7H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate?
tert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate is sourced from PubChem (CID 67289241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).