tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate

C23H28N4O3 — CID 163302274

IUPACtert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Oc2nc(-c3ccccc3)cn3nccc23)CC1
InChIInChI=1S/C23H28N4O3/c1-23(2,3)30-22(28)26-14-7-10-18(12-15-26)29-21-20-11-13-24-27(20)16-19(25-21)17-8-5-4-6-9-17/h4-6,8-9,11,13,16,18H,7,10,12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyPPGBBMSNQVAYIW-GOSISDBHSA-N
MW408.50 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate

tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate (PubChem CID 163302274) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate
PubChem CID163302274
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Nametert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Oc2nc(-c3ccccc3)cn3nccc23)CC1
InChIInChI=1S/C23H28N4O3/c1-23(2,3)30-22(28)26-14-7-10-18(12-15-26)29-21-20-11-13-24-27(20)16-19(25-21)17-8-5-4-6-9-17/h4-6,8-9,11,13,16,18H,7,10,12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyPPGBBMSNQVAYIW-GOSISDBHSA-N
XLogP4.56
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
tert-butyl (4R)-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163301591
tert-butyl 3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazetidine-1-carboxylate
CID 163301724
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
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
tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163301459
1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one
CID 167070902
tert-butyl 4-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypyrazolo[1,5-a]pyrazin-6-yl]pyrazole-1-carboxylate
CID 163301845
3-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-4-carboxylic acid
CID 130406230
tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate
CID 142713810
tert-butyl 3-isoquinolin-1-yloxypiperidine-1-carboxylate
CID 118114502
tert-butyl (3R)-3-(3-methoxyquinoxalin-2-yl)oxypiperidine-1-carboxylate
CID 71648506

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate (CID 163302274) is tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Oc2nc(-c3ccccc3)cn3nccc23)CC1.
What is the InChIKey of tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate?
The InChIKey is PPGBBMSNQVAYIW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-23(2,3)30-22(28)26-14-7-10-18(12-15-26)29-21-20-11-13-24-27(20)16-19(25-21)17-8-5-4-6-9-17/h4-6,8-9,11,13,16,18H,7,10,12,14-15H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate?
tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate is sourced from PubChem (CID 163302274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).