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

C16H15F3N4O3 — CID 156826405

IUPAC1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2OC(F)(F)F)c1
InChIInChI=1S/C16H15F3N4O3/c17-16(18,19)26-14-9(7-23-8-12(4-20-23)15(24)25)1-2-13(21-14)22-5-10-3-11(10)6-22/h1-2,4,8,10-11H,3,5-7H2,(H,24,25)
InChIKeySSJGWZRLFCMBBU-UHFFFAOYSA-N
MW368.32 g/mol
LogP2.38
Rot. Bonds5

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

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 156826405) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
PubChem CID156826405
Molecular FormulaC16H15F3N4O3
Molecular Weight368.32 g/mol
Exact Mass368.11
IUPAC Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2OC(F)(F)F)c1
InChIInChI=1S/C16H15F3N4O3/c17-16(18,19)26-14-9(7-23-8-12(4-20-23)15(24)25)1-2-13(21-14)22-5-10-3-11(10)6-22/h1-2,4,8,10-11H,3,5-7H2,(H,24,25)
InChIKeySSJGWZRLFCMBBU-UHFFFAOYSA-N
XLogP2.38
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.38
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)-2-(trifluoromethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (CID 156826405) is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2OC(F)(F)F)c1.
What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is SSJGWZRLFCMBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3/c17-16(18,19)26-14-9(7-23-8-12(4-20-23)15(24)25)1-2-13(21-14)22-5-10-3-11(10)6-22/h1-2,4,8,10-11H,3,5-7H2,(H,24,25).
What are the key properties of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 368.32 g/mol, XLogP of 2.38, 5 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)-2-(trifluoromethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 156826405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).