7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one

C19H29N5O3 — CID 171479972

IUPAC7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3cn(C4CCCCO4)nc23)[C@@H](CCO)CN1
InChIInChI=1S/C19H29N5O3/c1-13-11-23(14(6-7-25)10-20-13)15-9-17(26)22(2)16-12-24(21-19(15)16)18-5-3-4-8-27-18/h9,12-14,18,20,25H,3-8,10-11H2,1-2H3/t13-,14+,18?/m1/s1
InChIKeyIVFXUNLITVSMMU-RMAOKOMNSA-N
MW375.47 g/mol
LogP0.98
Rot. Bonds4

About 7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one

7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one (PubChem CID 171479972) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
PubChem CID171479972
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3cn(C4CCCCO4)nc23)[C@@H](CCO)CN1
InChIInChI=1S/C19H29N5O3/c1-13-11-23(14(6-7-25)10-20-13)15-9-17(26)22(2)16-12-24(21-19(15)16)18-5-3-4-8-27-18/h9,12-14,18,20,25H,3-8,10-11H2,1-2H3/t13-,14+,18?/m1/s1
InChIKeyIVFXUNLITVSMMU-RMAOKOMNSA-N
XLogP0.98
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one (CID 171479972) is 7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one is C[C@@H]1CN(c2cc(=O)n(C)c3cn(C4CCCCO4)nc23)[C@@H](CCO)CN1.
What is the InChIKey of 7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?
The InChIKey is IVFXUNLITVSMMU-RMAOKOMNSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-13-11-23(14(6-7-25)10-20-13)15-9-17(26)22(2)16-12-24(21-19(15)16)18-5-3-4-8-27-18/h9,12-14,18,20,25H,3-8,10-11H2,1-2H3/t13-,14+,18?/m1/s1.
What are the key properties of 7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?
7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one has a molecular weight of 375.47 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 171479972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).