tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C21H25N3O2 — CID 171969533

IUPACtert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cnn(-c4ccccc4)c3)CC1CC2
InChIInChI=1S/C21H25N3O2/c1-21(2,3)26-20(25)24-18-9-10-19(24)12-15(11-18)16-13-22-23(14-16)17-7-5-4-6-8-17/h4-8,11,13-14,18-19H,9-10,12H2,1-3H3
InChIKeyIRDXDYAFAMMWPZ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.43
Rot. Bonds2

About tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171969533) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171969533
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Nametert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cnn(-c4ccccc4)c3)CC1CC2
InChIInChI=1S/C21H25N3O2/c1-21(2,3)26-20(25)24-18-9-10-19(24)12-15(11-18)16-13-22-23(14-16)17-7-5-4-6-8-17/h4-8,11,13-14,18-19H,9-10,12H2,1-3H3
InChIKeyIRDXDYAFAMMWPZ-UHFFFAOYSA-N
XLogP4.43
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973380
tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973422
tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962890
tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972567
tert-butyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539
9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene
CID 171974333
tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948722
tert-butyl 3-imidazo[1,2-a]pyridin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971423
tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972695
tert-butyl 3-(5-fluoro-6-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972684
tert-butyl 3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973729
tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171969533) is tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cnn(-c4ccccc4)c3)CC1CC2.
What is the InChIKey of tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is IRDXDYAFAMMWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-21(2,3)26-20(25)24-18-9-10-19(24)12-15(11-18)16-13-22-23(14-16)17-7-5-4-6-8-17/h4-8,11,13-14,18-19H,9-10,12H2,1-3H3.
What are the key properties of tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171969533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).