lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate

C15H14F2LiN5O2 — CID 155660284

IUPAClithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)[O-])cn1.[Li+]
InChIInChI=1S/C15H15F2N5O2.Li/c1-8-9(4-22-5-10(3-19-22)13(23)24)2-18-14(20-8)21-6-11-12(7-21)15(11,16)17;/h2-3,5,11-12H,4,6-7H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyRGZLUEYYMKCADT-UHFFFAOYSA-M
MW341.25 g/mol
LogP-2.90
Rot. Bonds4

About lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate

lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate (PubChem CID 155660284) has the molecular formula C15H14F2LiN5O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namelithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate
PubChem CID155660284
Molecular FormulaC15H14F2LiN5O2
Molecular Weight341.25 g/mol
Exact Mass341.13
IUPAC Namelithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)[O-])cn1.[Li+]
InChIInChI=1S/C15H15F2N5O2.Li/c1-8-9(4-22-5-10(3-19-22)13(23)24)2-18-14(20-8)21-6-11-12(7-21)15(11,16)17;/h2-3,5,11-12H,4,6-7H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyRGZLUEYYMKCADT-UHFFFAOYSA-M
XLogP-2.90
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 5-2.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate (CID 155660284) is lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate is Cc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)[O-])cn1.[Li+].
What is the InChIKey of lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is RGZLUEYYMKCADT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15F2N5O2.Li/c1-8-9(4-22-5-10(3-19-22)13(23)24)2-18-14(20-8)21-6-11-12(7-21)15(11,16)17;/h2-3,5,11-12H,4,6-7H2,1H3,(H,23,24);/q;+1/p-1.
What are the key properties of lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate?
lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 341.25 g/mol, XLogP of -2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 155660284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).