[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;1-[2-[(4-fluorophenyl)methyl]-3aH-indazol-2-ium-5-yl]ethanone;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;bis(1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]ethanone);[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indazol-5-yl)ethanone

C116H106BrF6N20O9S2+ — CID 157479593

About [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;1-[2-[(4-fluorophenyl)methyl]-3aH-indazol-2-ium-5-yl]ethanone;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;bis(1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]ethanone);[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indazol-5-yl)ethanone

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;1-[2-[(4-fluorophenyl)methyl]-3aH-indazol-2-ium-5-yl]ethanone;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;bis(1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]ethanone);[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indazol-5-yl)ethanone (PubChem CID 157479593) has the molecular formula C116H106BrF6N20O9S2+ and a molecular weight of 2182.28 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;1-[2-[(4-fluorophenyl)methyl]-3aH-indazol-2-ium-5-yl]ethanone;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;bis(1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]ethanone);[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indazol-5-yl)ethanone.

Molecular Properties

• Compound Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;1-[2-[(4-fluorophenyl)methyl]-3aH-indazol-2-ium-5-yl]ethanone;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;bis(1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]ethanone);[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indazol-5-yl)ethanone
• PubChem CID: 157479593
• Molecular Formula: C116H106BrF6N20O9S2+
• Molecular Weight: 2182.28 g/mol
• Exact Mass: 2179.70
• IUPAC Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;1-[2-[(4-fluorophenyl)methyl]-3aH-indazol-2-ium-5-yl]ethanone;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;bis(1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]ethanone);[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indazol-5-yl)ethanone
• SMILES: CC(=O)C1=CC2C=[N+](Cc3ccc(F)cc3)N=C2C=C1.CC(=O)c1ccc2[nH]ncc2c1.CC(=O)c1ccc2c(cnn2Cc2ccc(F)cc2)c1.CC(=O)c1ccc2c(cnn2Cc2ccc(F)cc2)c1.Fc1ccc(CBr)cc1.O=C(O)c1ccc2c(cnn2Cc2ccc(F)cc2)c1.O=C(c1ccc2c(cnn2Cc2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1
• InChI: InChI=1S/C26H25FN6O2S.2C16H13FN2O.C16H14FN2O.C15H11FN2O2.C11H16N4OS.C9H8N2O.C7H6BrF/c27-21-4-1-18(2-5-21)15-33-23-6-3-19(13-20(23)14-29-33)25(34)32-16-22(17-32)30-8-10-31(11-9-30)26(35)24-28-7-12-36-24;2*1-11(20)13-4-7-16-14(8-13)9-18-19(16)10-12-2-5-15(17)6-3-12;1-11(20)13-4-7-16-14(8-13)10-19(18-16)9-12-2-5-15(17)6-3-12;16-13-4-1-10(2-5-13)9-18-14-6-3-11(15(19)20)7-12(14)8-17-18;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;1-6(12)7-2-3-9-8(4-7)5-10-11-9;8-5-6-1-3-7(9)4-2-6/h1-7,12-14,22H,8-11,15-17H2;2*2-9H,10H2,1H3;2-8,10,14H,9H2,1H3;1-8H,9H2,(H,19,20);1,6,9,12H,2-5,7-8H2;2-5H,1H3,(H,10,11);1-4H,5H2/q;;;+1
• InChIKey: AULBVCWKQNMTOO-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 326.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2182.28
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;1-[2-[(4-fluorophenyl)methyl]-3aH-indazol-2-ium-5-yl]ethanone;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;bis(1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]ethanone);[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indazol-5-yl)ethanone?

The IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;1-[2-[(4-fluorophenyl)methyl]-3aH-indazol-2-ium-5-yl]ethanone;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;bis(1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]ethanone);[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indazol-5-yl)ethanone (CID 157479593) is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;1-[2-[(4-fluorophenyl)methyl]-3aH-indazol-2-ium-5-yl]ethanone;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;bis(1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]ethanone);[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indazol-5-yl)ethanone.

What is the SMILES notation for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;1-[2-[(4-fluorophenyl)methyl]-3aH-indazol-2-ium-5-yl]ethanone;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;bis(1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]ethanone);[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indazol-5-yl)ethanone?

The canonical SMILES for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;1-[2-[(4-fluorophenyl)methyl]-3aH-indazol-2-ium-5-yl]ethanone;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;bis(1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]ethanone);[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indazol-5-yl)ethanone is CC(=O)C1=CC2C=[N+](Cc3ccc(F)cc3)N=C2C=C1.CC(=O)c1ccc2[nH]ncc2c1.CC(=O)c1ccc2c(cnn2Cc2ccc(F)cc2)c1.CC(=O)c1ccc2c(cnn2Cc2ccc(F)cc2)c1.Fc1ccc(CBr)cc1.O=C(O)c1ccc2c(cnn2Cc2ccc(F)cc2)c1.O=C(c1ccc2c(cnn2Cc2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.

What is the InChIKey of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;1-[2-[(4-fluorophenyl)methyl]-3aH-indazol-2-ium-5-yl]ethanone;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;bis(1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]ethanone);[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indazol-5-yl)ethanone?

The InChIKey is AULBVCWKQNMTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2S.2C16H13FN2O.C16H14FN2O.C15H11FN2O2.C11H16N4OS.C9H8N2O.C7H6BrF/c27-21-4-1-18(2-5-21)15-33-23-6-3-19(13-20(23)14-29-33)25(34)32-16-22(17-32)30-8-10-31(11-9-30)26(35)24-28-7-12-36-24;2*1-11(20)13-4-7-16-14(8-13)9-18-19(16)10-12-2-5-15(17)6-3-12;1-11(20)13-4-7-16-14(8-13)10-19(18-16)9-12-2-5-15(17)6-3-12;16-13-4-1-10(2-5-13)9-18-14-6-3-11(15(19)20)7-12(14)8-17-18;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;1-6(12)7-2-3-9-8(4-7)5-10-11-9;8-5-6-1-3-7(9)4-2-6/h1-7,12-14,22H,8-11,15-17H2;2*2-9H,10H2,1H3;2-8,10,14H,9H2,1H3;1-8H,9H2,(H,19,20);1,6,9,12H,2-5,7-8H2;2-5H,1H3,(H,10,11);1-4H,5H2/q;;;+1;;;;.

What are the key properties of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;1-[2-[(4-fluorophenyl)methyl]-3aH-indazol-2-ium-5-yl]ethanone;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;bis(1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]ethanone);[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indazol-5-yl)ethanone?

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;1-[2-[(4-fluorophenyl)methyl]-3aH-indazol-2-ium-5-yl]ethanone;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;bis(1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]ethanone);[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indazol-5-yl)ethanone has a molecular weight of 2182.28 g/mol, XLogP of 19.58, 21 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;1-[2-[(4-fluorophenyl)methyl]-3aH-indazol-2-ium-5-yl]ethanone;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;bis(1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]ethanone);[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indazol-5-yl)ethanone is sourced from PubChem (CID 157479593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).