bis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

C33H51N7O7 — CID 163301446

IUPACbis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCCCC1.CC(C)(C)OC(=O)N1CCCCCC1.Cn1cc(-c2cn3nc(C(=O)O)cc3c(=O)[nH]2)cn1
InChIInChI=1S/C11H9N5O3.2C11H21NO2/c1-15-4-6(3-12-15)8-5-16-9(10(17)13-8)2-7(14-16)11(18)19;2*1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h2-5H,1H3,(H,13,17)(H,18,19);2*4-9H2,1-3H3
InChIKeyRDDASUNFLRRTNY-UHFFFAOYSA-N
MW657.81 g/mol
LogP5.72
Rot. Bonds2

About bis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

bis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid (PubChem CID 163301446) has the molecular formula C33H51N7O7 and a molecular weight of 657.81 g/mol. Its IUPAC name is bis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Namebis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
PubChem CID163301446
Molecular FormulaC33H51N7O7
Molecular Weight657.81 g/mol
Exact Mass657.38
IUPAC Namebis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCCCC1.CC(C)(C)OC(=O)N1CCCCCC1.Cn1cc(-c2cn3nc(C(=O)O)cc3c(=O)[nH]2)cn1
InChIInChI=1S/C11H9N5O3.2C11H21NO2/c1-15-4-6(3-12-15)8-5-16-9(10(17)13-8)2-7(14-16)11(18)19;2*1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h2-5H,1H3,(H,13,17)(H,18,19);2*4-9H2,1-3H3
InChIKeyRDDASUNFLRRTNY-UHFFFAOYSA-N
XLogP5.72
TPSA164.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.81
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl azepane-1-carboxylate;6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-ol
CID 163302303
tert-butyl azepane-1-carboxylate;6-(2-methyl-1,3-thiazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 163302221
tert-butyl 4-[4-amino-5-methyl-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate
CID 165124623
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl pyrrolidine-1-carboxylate;2H-triazole
CID 162177653
N-[4-amino-6-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]quinolin-3-yl]-N-methylacetamide;tert-butyl piperidine-1-carboxylate
CID 144847108
tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163302037
tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
CID 174657732
tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372880

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The IUPAC name of bis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid (CID 163301446) is bis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for bis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The canonical SMILES for bis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCCCC1.CC(C)(C)OC(=O)N1CCCCCC1.Cn1cc(-c2cn3nc(C(=O)O)cc3c(=O)[nH]2)cn1.
What is the InChIKey of bis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The InChIKey is RDDASUNFLRRTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3.2C11H21NO2/c1-15-4-6(3-12-15)8-5-16-9(10(17)13-8)2-7(14-16)11(18)19;2*1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h2-5H,1H3,(H,13,17)(H,18,19);2*4-9H2,1-3H3.
What are the key properties of bis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
bis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid has a molecular weight of 657.81 g/mol, XLogP of 5.72, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl azepane-1-carboxylate);6-(1-methylpyrazol-4-yl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 163301446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).