benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C22H22N4O2 — CID 171968703

IUPACbenzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3cnc4ccnn4c3)CC1CCC2
InChIInChI=1S/C22H22N4O2/c27-22(28-15-16-5-2-1-3-6-16)26-19-7-4-8-20(26)12-17(11-19)18-13-23-21-9-10-24-25(21)14-18/h1-3,5-6,9-11,13-14,19-20H,4,7-8,12,15H2
InChIKeyJBSKWBRCPOPLPJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.08
Rot. Bonds3

About benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171968703) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171968703
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Namebenzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3cnc4ccnn4c3)CC1CCC2
InChIInChI=1S/C22H22N4O2/c27-22(28-15-16-5-2-1-3-6-16)26-19-7-4-8-20(26)12-17(11-19)18-13-23-21-9-10-24-25(21)14-18/h1-3,5-6,9-11,13-14,19-20H,4,7-8,12,15H2
InChIKeyJBSKWBRCPOPLPJ-UHFFFAOYSA-N
XLogP4.08
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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Related Compounds

benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
benzyl 3-(3,5-dibromophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969209
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967796
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-[4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967918
benzyl 3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971271
benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967441
benzyl 3-(4-methoxycarbonylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968003
benzyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966642
benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969409

Frequently Asked Questions

What is the IUPAC name of benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171968703) is benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3cnc4ccnn4c3)CC1CCC2.
What is the InChIKey of benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is JBSKWBRCPOPLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-22(28-15-16-5-2-1-3-6-16)26-19-7-4-8-20(26)12-17(11-19)18-13-23-21-9-10-24-25(21)14-18/h1-3,5-6,9-11,13-14,19-20H,4,7-8,12,15H2.
What are the key properties of benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171968703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).