tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C107H125F5N22O12 — CID 167646309

About tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 167646309) has the molecular formula C107H125F5N22O12 and a molecular weight of 2006.31 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 167646309
• Molecular Formula: C107H125F5N22O12
• Molecular Weight: 2006.31 g/mol
• Exact Mass: 2004.98
• IUPAC Name: tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4cc(F)c(F)cc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccncc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ncccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
• InChI: InChI=1S/C28H30F3N5O3.2C27H31FN6O3.C25H33N5O3/c1-28(2,3)39-27(38)35-12-10-17(11-13-35)24-19(9-6-16-4-7-18(29)8-5-16)25(37)36(34-24)26-32-22-14-20(30)21(31)15-23(22)33-26;1-27(2,3)37-26(36)33-14-11-18(12-15-33)23-20(9-6-17-4-7-19(28)8-5-17)24(35)34(32-23)25-30-21-10-13-29-16-22(21)31-25;1-27(2,3)37-26(36)33-15-12-18(13-16-33)22-20(11-8-17-6-9-19(28)10-7-17)24(35)34(32-22)25-30-21-5-4-14-29-23(21)31-25;1-25(2,3)33-24(32)29-14-12-16(13-15-29)8-11-18-21(17-9-10-17)28-30(22(18)31)23-26-19-6-4-5-7-20(19)27-23/h4-5,7-8,14-15,17,34H,6,9-13H2,1-3H3,(H,32,33);4-5,7-8,10,13,16,18,32H,6,9,11-12,14-15H2,1-3H3,(H,30,31);4-7,9-10,14,18,32H,8,11-13,15-16H2,1-3H3,(H,29,30,31);4-7,16-17,28H,8-15H2,1-3H3,(H,26,27)
• InChIKey: LDIYDAZLUCDERS-UHFFFAOYSA-N
• XLogP: 18.81
• TPSA: 409.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2006.31
LogP ≤ 5	18.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 167646309) is tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4cc(F)c(F)cc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccncc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ncccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.

What is the InChIKey of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is LDIYDAZLUCDERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3.2C27H31FN6O3.C25H33N5O3/c1-28(2,3)39-27(38)35-12-10-17(11-13-35)24-19(9-6-16-4-7-18(29)8-5-16)25(37)36(34-24)26-32-22-14-20(30)21(31)15-23(22)33-26;1-27(2,3)37-26(36)33-14-11-18(12-15-33)23-20(9-6-17-4-7-19(28)8-5-17)24(35)34(32-23)25-30-21-10-13-29-16-22(21)31-25;1-27(2,3)37-26(36)33-15-12-18(13-16-33)22-20(11-8-17-6-9-19(28)10-7-17)24(35)34(32-22)25-30-21-5-4-14-29-23(21)31-25;1-25(2,3)33-24(32)29-14-12-16(13-15-29)8-11-18-21(17-9-10-17)28-30(22(18)31)23-26-19-6-4-5-7-20(19)27-23/h4-5,7-8,14-15,17,34H,6,9-13H2,1-3H3,(H,32,33);4-5,7-8,10,13,16,18,32H,6,9,11-12,14-15H2,1-3H3,(H,30,31);4-7,9-10,14,18,32H,8,11-13,15-16H2,1-3H3,(H,29,30,31);4-7,16-17,28H,8-15H2,1-3H3,(H,26,27).

What are the key properties of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 2006.31 g/mol, XLogP of 18.81, 20 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167646309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).