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

C20H28N6O3 — CID 171480032

IUPACtert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N6O3/c1-13-11-26(19(28)29-20(3,4)5)14(2)10-25(13)15-9-17(27)23(6)16-12-24(8-7-21)22-18(15)16/h9,12-14H,8,10-11H2,1-6H3/t13-,14+/m0/s1
InChIKeyIPUBXOQCASEQEX-UONOGXRCSA-N
MW400.48 g/mol
LogP2.09
Rot. Bonds2

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

tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 171480032) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 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-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID171480032
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Nametert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N6O3/c1-13-11-26(19(28)29-20(3,4)5)14(2)10-25(13)15-9-17(27)23(6)16-12-24(8-7-21)22-18(15)16/h9,12-14H,8,10-11H2,1-6H3/t13-,14+/m0/s1
InChIKeyIPUBXOQCASEQEX-UONOGXRCSA-N
XLogP2.09
TPSA96.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.09
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-dimethylpiperazine-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-dimethylpiperazine-1-carboxylate (CID 171480032) is tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-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-dimethylpiperazine-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-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)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-dimethylpiperazine-1-carboxylate?
The InChIKey is IPUBXOQCASEQEX-UONOGXRCSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-13-11-26(19(28)29-20(3,4)5)14(2)10-25(13)15-9-17(27)23(6)16-12-24(8-7-21)22-18(15)16/h9,12-14H,8,10-11H2,1-6H3/t13-,14+/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-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.09, 2 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-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 171480032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).