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1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

C17H17N5O2 — CID 156825927

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

IUPAC1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESCc1c(Cn2cc(C(=O)O)cn2)cnc(N2CC3CC3C2)c1C#N
InChIInChI=1S/C17H17N5O2/c1-10-13(8-22-9-14(5-20-22)17(23)24)4-19-16(15(10)3-18)21-6-11-2-12(11)7-21/h4-5,9,11-12H,2,6-8H2,1H3,(H,23,24)
InChIKeyIVYPXQMFIKQAGJ-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.66
Rot. Bonds4

About 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 156825927) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
PubChem CID156825927
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESCc1c(Cn2cc(C(=O)O)cn2)cnc(N2CC3CC3C2)c1C#N
InChIInChI=1S/C17H17N5O2/c1-10-13(8-22-9-14(5-20-22)17(23)24)4-19-16(15(10)3-18)21-6-11-2-12(11)7-21/h4-5,9,11-12H,2,6-8H2,1H3,(H,23,24)
InChIKeyIVYPXQMFIKQAGJ-UHFFFAOYSA-N
XLogP1.66
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
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)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (CID 156825927) is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is Cc1c(Cn2cc(C(=O)O)cn2)cnc(N2CC3CC3C2)c1C#N.
What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is IVYPXQMFIKQAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-10-13(8-22-9-14(5-20-22)17(23)24)4-19-16(15(10)3-18)21-6-11-2-12(11)7-21/h4-5,9,11-12H,2,6-8H2,1H3,(H,23,24).
What are the key properties of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 323.36 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 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)-5-cyano-4-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 156825927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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