tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate

C22H32N6O3 — CID 171480186

IUPACtert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](CC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N6O3/c1-7-15-13-28(21(30)31-22(3,4)5)16(8-2)12-27(15)17-11-19(29)25(6)18-14-26(10-9-23)24-20(17)18/h11,14-16H,7-8,10,12-13H2,1-6H3/t15-,16+/m0/s1
InChIKeyZZSZJLDYBFDGEF-JKSUJKDBSA-N
MW428.54 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate (PubChem CID 171480186) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate
PubChem CID171480186
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Nametert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](CC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N6O3/c1-7-15-13-28(21(30)31-22(3,4)5)16(8-2)12-27(15)17-11-19(29)25(6)18-14-26(10-9-23)24-20(17)18/h11,14-16H,7-8,10,12-13H2,1-6H3/t15-,16+/m0/s1
InChIKeyZZSZJLDYBFDGEF-JKSUJKDBSA-N
XLogP2.87
TPSA96.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate (CID 171480186) is tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate is CC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](CC)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate?
The InChIKey is ZZSZJLDYBFDGEF-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-7-15-13-28(21(30)31-22(3,4)5)16(8-2)12-27(15)17-11-19(29)25(6)18-14-26(10-9-23)24-20(17)18/h11,14-16H,7-8,10,12-13H2,1-6H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate has a molecular weight of 428.54 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazine-1-carboxylate is sourced from PubChem (CID 171480186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).