2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile

C19H26N6O2 — CID 171480142

IUPAC2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3cn(C4CCCCO4)nc23)[C@@H](CC#N)CN1
InChIInChI=1S/C19H26N6O2/c1-13-11-24(14(6-7-20)10-21-13)15-9-17(26)23(2)16-12-25(22-19(15)16)18-5-3-4-8-27-18/h9,12-14,18,21H,3-6,8,10-11H2,1-2H3/t13-,14+,18?/m1/s1
InChIKeyBCKDKCYLAKCPHP-RMAOKOMNSA-N
MW370.46 g/mol
LogP1.51
Rot. Bonds3

About 2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile

2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile (PubChem CID 171480142) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile
PubChem CID171480142
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3cn(C4CCCCO4)nc23)[C@@H](CC#N)CN1
InChIInChI=1S/C19H26N6O2/c1-13-11-24(14(6-7-20)10-21-13)15-9-17(26)23(2)16-12-25(22-19(15)16)18-5-3-4-8-27-18/h9,12-14,18,21H,3-6,8,10-11H2,1-2H3/t13-,14+,18?/m1/s1
InChIKeyBCKDKCYLAKCPHP-RMAOKOMNSA-N
XLogP1.51
TPSA88.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile (CID 171480142) is 2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile is C[C@@H]1CN(c2cc(=O)n(C)c3cn(C4CCCCO4)nc23)[C@@H](CC#N)CN1.
What is the InChIKey of 2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile?
The InChIKey is BCKDKCYLAKCPHP-RMAOKOMNSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-13-11-24(14(6-7-20)10-21-13)15-9-17(26)23(2)16-12-25(22-19(15)16)18-5-3-4-8-27-18/h9,12-14,18,21H,3-6,8,10-11H2,1-2H3/t13-,14+,18?/m1/s1.
What are the key properties of 2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile?
2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile has a molecular weight of 370.46 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171480142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).