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

C16H15F3N4O2 — CID 129098626

IUPAC1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2cnc(N3CC4CC4C3)cc2C(F)(F)F)c1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)13-2-14(22-5-9-1-10(9)6-22)20-3-11(13)7-23-8-12(4-21-23)15(24)25/h2-4,8-10H,1,5-7H2,(H,24,25)
InChIKeyQEBXXGCSHZSJQV-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.50
Rot. Bonds4

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

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 129098626) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
PubChem CID129098626
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2cnc(N3CC4CC4C3)cc2C(F)(F)F)c1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)13-2-14(22-5-9-1-10(9)6-22)20-3-11(13)7-23-8-12(4-21-23)15(24)25/h2-4,8-10H,1,5-7H2,(H,24,25)
InChIKeyQEBXXGCSHZSJQV-UHFFFAOYSA-N
XLogP2.50
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (CID 129098626) is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2cnc(N3CC4CC4C3)cc2C(F)(F)F)c1.
What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is QEBXXGCSHZSJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c17-16(18,19)13-2-14(22-5-9-1-10(9)6-22)20-3-11(13)7-23-8-12(4-21-23)15(24)25/h2-4,8-10H,1,5-7H2,(H,24,25).
What are the key properties of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 352.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 129098626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).