1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate

C16H14F3N4O2- — CID 140939208

IUPAC1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESO=C([O-])c1cnn(Cc2ccc(N3CC4CC4C3)nc2C(F)(F)F)c1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)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)/p-1
InChIKeyLLWQTSQZBKAEHK-UHFFFAOYSA-M
MW351.31 g/mol
LogP1.16
Rot. Bonds4

About 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 140939208) has the molecular formula C16H14F3N4O2- and a molecular weight of 351.31 g/mol. Its IUPAC name is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID140939208
Molecular FormulaC16H14F3N4O2-
Molecular Weight351.31 g/mol
Exact Mass351.11
IUPAC Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESO=C([O-])c1cnn(Cc2ccc(N3CC4CC4C3)nc2C(F)(F)F)c1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)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)/p-1
InChIKeyLLWQTSQZBKAEHK-UHFFFAOYSA-M
XLogP1.16
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 51.16
H-Bond Donors ≤ 50
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-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (CID 140939208) is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is O=C([O-])c1cnn(Cc2ccc(N3CC4CC4C3)nc2C(F)(F)F)c1.
What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is LLWQTSQZBKAEHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15F3N4O2/c17-16(18,19)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)/p-1.
What are the key properties of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 351.31 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 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-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 140939208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).