ethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C20H19FN4O2 — CID 56944945

IUPACethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cccc(F)c3)nc12
InChIInChI=1S/C20H19FN4O2/c1-2-27-20(26)16-10-22-25-7-6-17(23-19(16)25)24-11-13-9-15(13)18(24)12-4-3-5-14(21)8-12/h3-8,10,13,15,18H,2,9,11H2,1H3
InChIKeyCNYZBAVTYKYXGY-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.24
Rot. Bonds4

About ethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 56944945) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID56944945
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Nameethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cccc(F)c3)nc12
InChIInChI=1S/C20H19FN4O2/c1-2-27-20(26)16-10-22-25-7-6-17(23-19(16)25)24-11-13-9-15(13)18(24)12-4-3-5-14(21)8-12/h3-8,10,13,15,18H,2,9,11H2,1H3
InChIKeyCNYZBAVTYKYXGY-UHFFFAOYSA-N
XLogP3.24
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 56944945) is ethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cccc(F)c3)nc12.
What is the InChIKey of ethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CNYZBAVTYKYXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-2-27-20(26)16-10-22-25-7-6-17(23-19(16)25)24-11-13-9-15(13)18(24)12-4-3-5-14(21)8-12/h3-8,10,13,15,18H,2,9,11H2,1H3.
What are the key properties of ethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 56944945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).