tert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate

C29H39N9O3 — CID 140824958

IUPACtert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(C4CCN(C(=O)CNC(=O)OC(C)(C)C)CC4)c3)cn3nccc23)cn1
InChIInChI=1S/C29H39N9O3/c1-6-22(7-2)36-18-21(15-33-36)27-25-8-11-31-38(25)19-24(34-27)20-14-32-37(17-20)23-9-12-35(13-10-23)26(39)16-30-28(40)41-29(3,4)5/h8,11,14-15,17-19,22-23H,6-7,9-10,12-13,16H2,1-5H3,(H,30,40)
InChIKeyWXIJIYSVXSDOHG-UHFFFAOYSA-N
MW561.69 g/mol
LogP4.51
Rot. Bonds8

About tert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate

tert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate (PubChem CID 140824958) has the molecular formula C29H39N9O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate
PubChem CID140824958
Molecular FormulaC29H39N9O3
Molecular Weight561.69 g/mol
Exact Mass561.32
IUPAC Nametert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(C4CCN(C(=O)CNC(=O)OC(C)(C)C)CC4)c3)cn3nccc23)cn1
InChIInChI=1S/C29H39N9O3/c1-6-22(7-2)36-18-21(15-33-36)27-25-8-11-31-38(25)19-24(34-27)20-14-32-37(17-20)23-9-12-35(13-10-23)26(39)16-30-28(40)41-29(3,4)5/h8,11,14-15,17-19,22-23H,6-7,9-10,12-13,16H2,1-5H3,(H,30,40)
InChIKeyWXIJIYSVXSDOHG-UHFFFAOYSA-N
XLogP4.51
TPSA124.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate with MolForge

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Related Compounds

2-[1-Acetyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 162659816
2-[4-[3-Methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide
CID 58379504
1-[3,3-dimethyl-6-(pyrazol-1-ylmethyl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
CID 90232109
Methyl (((1r,3r)-3-((2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyl-1H-1,2,3-triazol-4-yl)pyridin-4-yl)amino)cyclobutyl)methyl)carbamate
CID 146367213
N-isopropyl-2-(4-(4-(1-(pentan-3-yl)-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl)-1H-pyrazol-1-yl)acetamide
CID 121378270
US10189845, Example 185
CID 121378273
US10189845, Example 25
CID 121378423
US10189845, Example 184
CID 121378446
US10189845, Example 183
CID 121378452
US10189845, Example 36
CID 121378463
US10189845, Example 8
CID 121378464
US10189845, Example 147
CID 121378566

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate (CID 140824958) is tert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate is CCC(CC)n1cc(-c2nc(-c3cnn(C4CCN(C(=O)CNC(=O)OC(C)(C)C)CC4)c3)cn3nccc23)cn1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate?
The InChIKey is WXIJIYSVXSDOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9O3/c1-6-22(7-2)36-18-21(15-33-36)27-25-8-11-31-38(25)19-24(34-27)20-14-32-37(17-20)23-9-12-35(13-10-23)26(39)16-30-28(40)41-29(3,4)5/h8,11,14-15,17-19,22-23H,6-7,9-10,12-13,16H2,1-5H3,(H,30,40).
What are the key properties of tert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 561.69 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 140824958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).