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

C16H15F2N4O2- — CID 140932760

IUPAC1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)[O-])cn1
InChIInChI=1S/C16H16F2N4O2/c1-9-10(5-22-6-11(4-19-22)15(23)24)2-3-14(20-9)21-7-12-13(8-21)16(12,17)18/h2-4,6,12-13H,5,7-8H2,1H3,(H,23,24)/p-1
InChIKeyPXKPYBVGIMYJHP-UHFFFAOYSA-M
MW333.32 g/mol
LogP0.70
Rot. Bonds4

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

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 140932760) has the molecular formula C16H15F2N4O2- and a molecular weight of 333.32 g/mol. Its IUPAC name is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID140932760
Molecular FormulaC16H15F2N4O2-
Molecular Weight333.32 g/mol
Exact Mass333.12
IUPAC Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)[O-])cn1
InChIInChI=1S/C16H16F2N4O2/c1-9-10(5-22-6-11(4-19-22)15(23)24)2-3-14(20-9)21-7-12-13(8-21)16(12,17)18/h2-4,6,12-13H,5,7-8H2,1H3,(H,23,24)/p-1
InChIKeyPXKPYBVGIMYJHP-UHFFFAOYSA-M
XLogP0.70
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate (CID 140932760) is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate is Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)[O-])cn1.
What is the InChIKey of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is PXKPYBVGIMYJHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16F2N4O2/c1-9-10(5-22-6-11(4-19-22)15(23)24)2-3-14(20-9)21-7-12-13(8-21)16(12,17)18/h2-4,6,12-13H,5,7-8H2,1H3,(H,23,24)/p-1.
What are the key properties of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 333.32 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 140932760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).