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1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

C17H20N4O3 — CID 156826350

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2CCO)c1
InChIInChI=1S/C17H20N4O3/c22-4-3-15-11(9-21-10-14(6-18-21)17(23)24)1-2-16(19-15)20-7-12-5-13(12)8-20/h1-2,6,10,12-13,22H,3-5,7-9H2,(H,23,24)
InChIKeyWWRNVDYFXKHNDB-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.02
Rot. Bonds6

About 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 156826350) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
PubChem CID156826350
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2CCO)c1
InChIInChI=1S/C17H20N4O3/c22-4-3-15-11(9-21-10-14(6-18-21)17(23)24)1-2-16(19-15)20-7-12-5-13(12)8-20/h1-2,6,10,12-13,22H,3-5,7-9H2,(H,23,24)
InChIKeyWWRNVDYFXKHNDB-UHFFFAOYSA-N
XLogP1.02
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (CID 156826350) is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2CCO)c1.
What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is WWRNVDYFXKHNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-4-3-15-11(9-21-10-14(6-18-21)17(23)24)1-2-16(19-15)20-7-12-5-13(12)8-20/h1-2,6,10,12-13,22H,3-5,7-9H2,(H,23,24).
What are the key properties of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 156826350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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