1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

C21H23N5O3 — CID 123378582

IUPAC1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN1CCC(O)(C#Cc2cc(-n3nc(C(N)=O)c4c3CCCC4)ccn2)CC1=O
InChIInChI=1S/C21H23N5O3/c1-25-11-9-21(29,13-18(25)27)8-6-14-12-15(7-10-23-14)26-17-5-3-2-4-16(17)19(24-26)20(22)28/h7,10,12,29H,2-5,9,11,13H2,1H3,(H2,22,28)
InChIKeyOYCURIHNUWWTOL-UHFFFAOYSA-N
MW393.45 g/mol
LogP0.58
Rot. Bonds2

About 1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 123378582) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID123378582
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN1CCC(O)(C#Cc2cc(-n3nc(C(N)=O)c4c3CCCC4)ccn2)CC1=O
InChIInChI=1S/C21H23N5O3/c1-25-11-9-21(29,13-18(25)27)8-6-14-12-15(7-10-23-14)26-17-5-3-2-4-16(17)19(24-26)20(22)28/h7,10,12,29H,2-5,9,11,13H2,1H3,(H2,22,28)
InChIKeyOYCURIHNUWWTOL-UHFFFAOYSA-N
XLogP0.58
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 123378582) is 1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is CN1CCC(O)(C#Cc2cc(-n3nc(C(N)=O)c4c3CCCC4)ccn2)CC1=O.
What is the InChIKey of 1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is OYCURIHNUWWTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-25-11-9-21(29,13-18(25)27)8-6-14-12-15(7-10-23-14)26-17-5-3-2-4-16(17)19(24-26)20(22)28/h7,10,12,29H,2-5,9,11,13H2,1H3,(H2,22,28).
What are the key properties of 1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 123378582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).