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

C15H14F2N4O2 — CID 129097315

IUPAC1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2)c1
InChIInChI=1S/C15H14F2N4O2/c16-15(17)11-7-20(8-12(11)15)13-2-1-9(3-18-13)5-21-6-10(4-19-21)14(22)23/h1-4,6,11-12H,5,7-8H2,(H,22,23)
InChIKeyDHOQSVHWUUXGCB-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.73
Rot. Bonds4

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

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 129097315) has the molecular formula C15H14F2N4O2 and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
PubChem CID129097315
Molecular FormulaC15H14F2N4O2
Molecular Weight320.30 g/mol
Exact Mass320.11
IUPAC Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2)c1
InChIInChI=1S/C15H14F2N4O2/c16-15(17)11-7-20(8-12(11)15)13-2-1-9(3-18-13)5-21-6-10(4-19-21)14(22)23/h1-4,6,11-12H,5,7-8H2,(H,22,23)
InChIKeyDHOQSVHWUUXGCB-UHFFFAOYSA-N
XLogP1.73
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (CID 129097315) is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2)c1.
What is the InChIKey of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is DHOQSVHWUUXGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O2/c16-15(17)11-7-20(8-12(11)15)13-2-1-9(3-18-13)5-21-6-10(4-19-21)14(22)23/h1-4,6,11-12H,5,7-8H2,(H,22,23).
What are the key properties of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 320.30 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 129097315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).