tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H29N3O3 — CID 171948722

IUPACtert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)c1cnn(-c3ccccc3)c1)C2
InChIInChI=1S/C23H29N3O3/c1-23(2,3)29-22(28)26-19-10-7-11-20(26)13-16(12-19)21(27)17-14-24-25(15-17)18-8-5-4-6-9-18/h4-6,8-9,14-16,19-20H,7,10-13H2,1-3H3
InChIKeyZILOXSJTOCUDRO-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.62
Rot. Bonds3

About tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171948722) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171948722
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nametert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)c1cnn(-c3ccccc3)c1)C2
InChIInChI=1S/C23H29N3O3/c1-23(2,3)29-22(28)26-19-10-7-11-20(26)13-16(12-19)21(27)17-14-24-25(15-17)18-8-5-4-6-9-18/h4-6,8-9,14-16,19-20H,7,10-13H2,1-3H3
InChIKeyZILOXSJTOCUDRO-UHFFFAOYSA-N
XLogP4.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962890
tert-butyl 3-(1H-indene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945947
tert-butyl 7-(1-methylpyrazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937549
tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944030
tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969533
tert-butyl 3-(4-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940608
9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 121229883
tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950392
tert-butyl 3-(6-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943980
tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945922
tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940756
tert-butyl 3-(6-methylpyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171948722) is tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)c1cnn(-c3ccccc3)c1)C2.
What is the InChIKey of tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ZILOXSJTOCUDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-23(2,3)29-22(28)26-19-10-7-11-20(26)13-16(12-19)21(27)17-14-24-25(15-17)18-8-5-4-6-9-18/h4-6,8-9,14-16,19-20H,7,10-13H2,1-3H3.
What are the key properties of tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171948722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).