tert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one

C21H29N5O3S — CID 163302221

IUPACtert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCC(C)(C)OC(=O)N1CCCCCC1.Cc1nc(-c2cn3nccc3c(=O)[nH]2)cs1
InChIInChI=1S/C11H21NO2.C10H8N4OS/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12;1-6-12-8(5-16-6)7-4-14-9(2-3-11-14)10(15)13-7/h4-9H2,1-3H3;2-5H,1H3,(H,13,15)
InChIKeyUFUGNMOLLKMNES-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.25
Rot. Bonds1

About tert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one

tert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 163302221) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is tert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Nametert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID163302221
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Nametert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCC(C)(C)OC(=O)N1CCCCCC1.Cc1nc(-c2cn3nccc3c(=O)[nH]2)cs1
InChIInChI=1S/C11H21NO2.C10H8N4OS/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12;1-6-12-8(5-16-6)7-4-14-9(2-3-11-14)10(15)13-7/h4-9H2,1-3H3;2-5H,1H3,(H,13,15)
InChIKeyUFUGNMOLLKMNES-UHFFFAOYSA-N
XLogP4.25
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

bis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
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tert-butyl azepane-1-carboxylate;6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-ol
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tert-butyl pyrrolidine-1-carboxylate;1H-pyrazole
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tert-butyl piperidine-1-carboxylate;pyridin-3-amine
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tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;methane
CID 158308214

Frequently Asked Questions

What is the IUPAC name of tert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of tert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 163302221) is tert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for tert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for tert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one is CC(C)(C)OC(=O)N1CCCCCC1.Cc1nc(-c2cn3nccc3c(=O)[nH]2)cs1.
What is the InChIKey of tert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is UFUGNMOLLKMNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.C10H8N4OS/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12;1-6-12-8(5-16-6)7-4-14-9(2-3-11-14)10(15)13-7/h4-9H2,1-3H3;2-5H,1H3,(H,13,15).
What are the key properties of tert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one?
tert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 431.56 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 163302221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).