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

C17H20N4O3 — CID 156826513

IUPAC1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESC[C@H](O)c1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)cn1
InChIInChI=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
InChIKeyQJLICJQOAINGJA-PKSQDBQZSA-N
MW328.37 g/mol
LogP1.53
Rot. Bonds5

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 Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
PubChem CID156826513
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESC[C@H](O)c1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)cn1
InChIInChI=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
InChIKeyQJLICJQOAINGJA-PKSQDBQZSA-N
XLogP1.53
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.53
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-[(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).