tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate

C22H27N7O3 — CID 163301459

IUPACtert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
SMILESCn1cc(-c2cn3ncc(C#N)c3c(O[C@@H]3CCCN(C(=O)OC(C)(C)C)CC3)n2)cn1
InChIInChI=1S/C22H27N7O3/c1-22(2,3)32-21(30)28-8-5-6-17(7-9-28)31-20-19-15(10-23)11-25-29(19)14-18(26-20)16-12-24-27(4)13-16/h11-14,17H,5-9H2,1-4H3/t17-/m1/s1
InChIKeyOEIHWKPQMIGAPO-QGZVFWFLSA-N
MW437.50 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate

tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate (PubChem CID 163301459) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
PubChem CID163301459
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Nametert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
SMILESCn1cc(-c2cn3ncc(C#N)c3c(O[C@@H]3CCCN(C(=O)OC(C)(C)C)CC3)n2)cn1
InChIInChI=1S/C22H27N7O3/c1-22(2,3)32-21(30)28-8-5-6-17(7-9-28)31-20-19-15(10-23)11-25-29(19)14-18(26-20)16-12-24-27(4)13-16/h11-14,17H,5-9H2,1-4H3/t17-/m1/s1
InChIKeyOEIHWKPQMIGAPO-QGZVFWFLSA-N
XLogP3.17
TPSA110.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163302037
4-[(4R)-azepan-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 163302265
tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate
CID 163302274
1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone
CID 163302299
1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-yn-1-one
CID 163301962
1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-yn-1-one
CID 163301764
tert-butyl 3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazetidine-1-carboxylate
CID 163301724
tert-butyl 4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]piperazine-1-carboxylate
CID 140882208
tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 171848191
tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate
CID 153452994
tert-butyl 4-[2-[4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]ethynyl]piperidine-1-carboxylate
CID 58404844
tert-butyl N-methylcarbamate;6-(1-methylpyrazol-4-yl)-4-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 142404155

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate (CID 163301459) is tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate is Cn1cc(-c2cn3ncc(C#N)c3c(O[C@@H]3CCCN(C(=O)OC(C)(C)C)CC3)n2)cn1.
What is the InChIKey of tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate?
The InChIKey is OEIHWKPQMIGAPO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-22(2,3)32-21(30)28-8-5-6-17(7-9-28)31-20-19-15(10-23)11-25-29(19)14-18(26-20)16-12-24-27(4)13-16/h11-14,17H,5-9H2,1-4H3/t17-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate?
tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate is sourced from PubChem (CID 163301459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).