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

C15H14F2N5O2- — CID 153404045

IUPAC1-[[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
InChIInChI=1S/C15H15F2N5O2/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)/p-1
InChIKeyNZQWNONXXJKFOA-UHFFFAOYSA-M
MW334.31 g/mol
LogP0.09
Rot. Bonds4

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

1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate (PubChem CID 153404045) has the molecular formula C15H14F2N5O2- and a molecular weight of 334.31 g/mol. Its IUPAC name is 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate
PubChem CID153404045
Molecular FormulaC15H14F2N5O2-
Molecular Weight334.31 g/mol
Exact Mass334.11
IUPAC Name1-[[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
InChIInChI=1S/C15H15F2N5O2/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)/p-1
InChIKeyNZQWNONXXJKFOA-UHFFFAOYSA-M
XLogP0.09
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate (CID 153404045) is 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 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 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.
What is the InChIKey of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is NZQWNONXXJKFOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15F2N5O2/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)/p-1.
What are the key properties of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate?
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 334.31 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 153404045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).