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

C21H28N6O3 — CID 163302037

IUPACtert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
SMILESCn1cc(-c2cn3nccc3c(OC3CCCN(C(=O)OC(C)(C)C)CC3)n2)cn1
InChIInChI=1S/C21H28N6O3/c1-21(2,3)30-20(28)26-10-5-6-16(8-11-26)29-19-18-7-9-22-27(18)14-17(24-19)15-12-23-25(4)13-15/h7,9,12-14,16H,5-6,8,10-11H2,1-4H3
InChIKeyHDTQBVHDNOFKGB-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.30
Rot. Bonds3

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

tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate (PubChem CID 163302037) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
PubChem CID163302037
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Nametert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
SMILESCn1cc(-c2cn3nccc3c(OC3CCCN(C(=O)OC(C)(C)C)CC3)n2)cn1
InChIInChI=1S/C21H28N6O3/c1-21(2,3)30-20(28)26-10-5-6-16(8-11-26)29-19-18-7-9-22-27(18)14-17(24-19)15-12-23-25(4)13-15/h7,9,12-14,16H,5-6,8,10-11H2,1-4H3
InChIKeyHDTQBVHDNOFKGB-UHFFFAOYSA-N
XLogP3.30
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate with MolForge

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Related Compounds

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
tert-butyl 3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazetidine-1-carboxylate
CID 163301724
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 (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163301459
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
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 azepane-1-carboxylate;6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-ol
CID 163302303
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
N-methyl-N-[(1S,3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclopentyl]prop-2-enamide
CID 163302325
1-[(1S,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
CID 169221612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate (CID 163302037) is tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate is Cn1cc(-c2cn3nccc3c(OC3CCCN(C(=O)OC(C)(C)C)CC3)n2)cn1.
What is the InChIKey of tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate?
The InChIKey is HDTQBVHDNOFKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-21(2,3)30-20(28)26-10-5-6-16(8-11-26)29-19-18-7-9-22-27(18)14-17(24-19)15-12-23-25(4)13-15/h7,9,12-14,16H,5-6,8,10-11H2,1-4H3.
What are the key properties of tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate?
tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate is sourced from PubChem (CID 163302037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).