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

C17H20N4O3 — CID 156826513

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

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 156826513) 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-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
• PubChem CID: 156826513
• Molecular Formula: C17H20N4O3
• Molecular Weight: 328.37 g/mol
• Exact Mass: 328.15
• IUPAC Name: 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
• SMILES: C[C@H](O)c1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)cn1
• InChI: InChI=1S/C17H20N4O3/c1-10(22)16-11(8-21-9-14(5-18-21)17(23)24)2-3-15(19-16)20-6-12-4-13(12)7-20/h2-3,5,9-10,12-13,22H,4,6-8H2,1H3,(H,23,24)/t10-,12?,13?/m0/s1
• InChIKey: QJLICJQOAINGJA-PKSQDBQZSA-N
• XLogP: 1.53
• TPSA: 91.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.37
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (CID 156826513) is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1S)-1-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-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is C[C@H](O)c1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)cn1.

What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?

The InChIKey is QJLICJQOAINGJA-PKSQDBQZSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-10(22)16-11(8-21-9-14(5-18-21)17(23)24)2-3-15(19-16)20-6-12-4-13(12)7-20/h2-3,5,9-10,12-13,22H,4,6-8H2,1H3,(H,23,24)/t10-,12?,13?/m0/s1.

What are the key properties of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.53, 5 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-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 156826513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).