3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole

C145H183ClN26O17 — CID 167545812

About 3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole

3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole (PubChem CID 167545812) has the molecular formula C145H183ClN26O17 and a molecular weight of 2597.68 g/mol. Its IUPAC name is 3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole.

Molecular Properties

• Compound Name: 3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole
• PubChem CID: 167545812
• Molecular Formula: C145H183ClN26O17
• Molecular Weight: 2597.68 g/mol
• Exact Mass: 2595.39
• IUPAC Name: 3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole
• SMILES: C1=NNC(c2ccccc2)C1.CC(C)(C)OC(=O)N1CC2CCC(C1)C2=O.CC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)O.CC(C)(C)OC(=O)N1CC2CCC(C1)C2C=O.COC=C1C2CCC1CN(C(=O)OC(C)(C)C)C2.O=C(C1C2CCC1CNC2)N1N=CCC1c1ccccc1.O=C(C1C2CCCC1CC2)N1N=CCC1c1ccccc1.[C-]#[N+]c1cc(Cl)ncn1.[C-]#[N+]c1cc(N2CC3CCC(C2)C3C(=O)N2N=CCC2c2ccccc2)ncn1.[C-]#[N+]c1cc(N2CC3CCC(C2)C3C(=O)N2N=CCC2c2ccccc2)ncn1
• InChI: InChI=1S/2C22H22N6O.C18H22N2O.C17H21N3O.C14H23NO3.C13H21NO4.C13H21NO3.C12H19NO3.C9H10N2.C5H2ClN3/c2*1-23-19-11-20(25-14-24-19)27-12-16-7-8-17(13-27)21(16)22(29)28-18(9-10-26-28)15-5-3-2-4-6-15;21-18(17-14-7-4-8-15(17)10-9-14)20-16(11-12-19-20)13-5-2-1-3-6-13;21-17(16-13-6-7-14(16)11-18-10-13)20-15(8-9-19-20)12-4-2-1-3-5-12;1-14(2,3)18-13(16)15-7-10-5-6-11(8-15)12(10)9-17-4;1-13(2,3)18-12(17)14-6-8-4-5-9(7-14)10(8)11(15)16;1-13(2,3)17-12(16)14-6-9-4-5-10(7-14)11(9)8-15;1-12(2,3)16-11(15)13-6-8-4-5-9(7-13)10(8)14;1-2-4-8(5-3-1)9-6-7-10-11-9;1-7-5-2-4(6)8-3-9-5/h2*2-6,10-11,14,16-18,21H,7-9,12-13H2;1-3,5-6,12,14-17H,4,7-11H2;1-5,9,13-16,18H,6-8,10-11H2;9-11H,5-8H2,1-4H3;8-10H,4-7H2,1-3H3,(H,15,16);8-11H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3;1-5,7,9,11H,6H2;2-3H
• InChIKey: BTTHLOWTTKFMNW-UHFFFAOYSA-N
• XLogP: 24.92
• TPSA: 462.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 14
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2597.68
LogP ≤ 5	24.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole?

The IUPAC name of 3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole (CID 167545812) is 3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole.

What is the SMILES notation for 3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole?

The canonical SMILES for 3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole is C1=NNC(c2ccccc2)C1.CC(C)(C)OC(=O)N1CC2CCC(C1)C2=O.CC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)O.CC(C)(C)OC(=O)N1CC2CCC(C1)C2C=O.COC=C1C2CCC1CN(C(=O)OC(C)(C)C)C2.O=C(C1C2CCC1CNC2)N1N=CCC1c1ccccc1.O=C(C1C2CCCC1CC2)N1N=CCC1c1ccccc1.[C-]#[N+]c1cc(Cl)ncn1.[C-]#[N+]c1cc(N2CC3CCC(C2)C3C(=O)N2N=CCC2c2ccccc2)ncn1.[C-]#[N+]c1cc(N2CC3CCC(C2)C3C(=O)N2N=CCC2c2ccccc2)ncn1.

What is the InChIKey of 3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole?

The InChIKey is BTTHLOWTTKFMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22N6O.C18H22N2O.C17H21N3O.C14H23NO3.C13H21NO4.C13H21NO3.C12H19NO3.C9H10N2.C5H2ClN3/c2*1-23-19-11-20(25-14-24-19)27-12-16-7-8-17(13-27)21(16)22(29)28-18(9-10-26-28)15-5-3-2-4-6-15;21-18(17-14-7-4-8-15(17)10-9-14)20-16(11-12-19-20)13-5-2-1-3-6-13;21-17(16-13-6-7-14(16)11-18-10-13)20-15(8-9-19-20)12-4-2-1-3-5-12;1-14(2,3)18-13(16)15-7-10-5-6-11(8-15)12(10)9-17-4;1-13(2,3)18-12(17)14-6-8-4-5-9(7-14)10(8)11(15)16;1-13(2,3)17-12(16)14-6-9-4-5-10(7-14)11(9)8-15;1-12(2,3)16-11(15)13-6-8-4-5-9(7-13)10(8)14;1-2-4-8(5-3-1)9-6-7-10-11-9;1-7-5-2-4(6)8-3-9-5/h2*2-6,10-11,14,16-18,21H,7-9,12-13H2;1-3,5-6,12,14-17H,4,7-11H2;1-5,9,13-16,18H,6-8,10-11H2;9-11H,5-8H2,1-4H3;8-10H,4-7H2,1-3H3,(H,15,16);8-11H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3;1-5,7,9,11H,6H2;2-3H.

What are the key properties of 3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole?

3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole has a molecular weight of 2597.68 g/mol, XLogP of 24.92, 14 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 167545812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).