2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one

C18H25N5O — CID 171480052

IUPAC2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
SMILESCC#CCn1cc2c(n1)c(N1C[C@@H](CC)NC[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C18H25N5O/c1-5-7-8-22-12-16-18(20-22)15(9-17(24)21(16)4)23-11-14(6-2)19-10-13(23)3/h9,12-14,19H,6,8,10-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyLBXSOQWDSHUMIY-UONOGXRCSA-N
MW327.43 g/mol
LogP1.34
Rot. Bonds3

About 2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one

2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one (PubChem CID 171480052) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
PubChem CID171480052
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
SMILESCC#CCn1cc2c(n1)c(N1C[C@@H](CC)NC[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C18H25N5O/c1-5-7-8-22-12-16-18(20-22)15(9-17(24)21(16)4)23-11-14(6-2)19-10-13(23)3/h9,12-14,19H,6,8,10-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyLBXSOQWDSHUMIY-UONOGXRCSA-N
XLogP1.34
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one (CID 171480052) is 2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one is CC#CCn1cc2c(n1)c(N1C[C@@H](CC)NC[C@@H]1C)cc(=O)n2C.
What is the InChIKey of 2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The InChIKey is LBXSOQWDSHUMIY-UONOGXRCSA-N. The full InChI is InChI=1S/C18H25N5O/c1-5-7-8-22-12-16-18(20-22)15(9-17(24)21(16)4)23-11-14(6-2)19-10-13(23)3/h9,12-14,19H,6,8,10-11H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of 2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one has a molecular weight of 327.43 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 171480052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).