1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea

C109H115N29O20S — CID 157484534

About 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea

1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea (PubChem CID 157484534) has the molecular formula C109H115N29O20S and a molecular weight of 2183.37 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea.

Molecular Properties

• Compound Name: 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea
• PubChem CID: 157484534
• Molecular Formula: C109H115N29O20S
• Molecular Weight: 2183.37 g/mol
• Exact Mass: 2181.86
• IUPAC Name: 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea
• SMILES: CN1C(=O)C(O)(O)C(=O)N1Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc3[nH]ccc3c2)cc1.CN1C(=O)C(O)(O)C(=O)N1Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc3ccccc3n2)cc1.CN1C(=O)C(O)(O)C(=O)N1Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(-c3ccccc3)cs2)cc1.CN1C(=O)C(O)(O)C(=O)N1Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C28H29N7O5S.C28H29N7O5.C27H29N7O5.C26H28N8O5/c1-27(2,3)21-14-22(30-25(38)31-26-29-20(16-41-26)18-8-6-5-7-9-18)35(32-21)19-12-10-17(11-13-19)15-34-24(37)28(39,40)23(36)33(34)4;1-27(2,3)21-15-23(31-26(38)30-22-14-11-18-7-5-6-8-20(18)29-22)35(32-21)19-12-9-17(10-13-19)16-34-25(37)28(39,40)24(36)33(34)4;1-26(2,3)21-14-22(30-25(37)29-18-7-10-20-17(13-18)11-12-28-20)34(31-21)19-8-5-16(6-9-19)15-33-24(36)27(38,39)23(35)32(33)4;1-25(2,3)19-13-20(29-24(37)30-23-27-17-7-5-6-8-18(17)28-23)34(31-19)16-11-9-15(10-12-16)14-33-22(36)26(38,39)21(35)32(33)4/h5-14,16,39-40H,15H2,1-4H3,(H2,29,30,31,38);5-15,39-40H,16H2,1-4H3,(H2,29,30,31,38);5-14,28,38-39H,15H2,1-4H3,(H2,29,30,37);5-13,38-39H,14H2,1-4H3,(H3,27,28,29,30,37)
• InChIKey: BWNYLZUMVGTNLH-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 630.37 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2183.37
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea?

The IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea (CID 157484534) is 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea.

What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea?

The canonical SMILES for 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea is CN1C(=O)C(O)(O)C(=O)N1Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc3[nH]ccc3c2)cc1.CN1C(=O)C(O)(O)C(=O)N1Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc3ccccc3n2)cc1.CN1C(=O)C(O)(O)C(=O)N1Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(-c3ccccc3)cs2)cc1.CN1C(=O)C(O)(O)C(=O)N1Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc3ccccc3[nH]2)cc1.

What is the InChIKey of 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea?

The InChIKey is BWNYLZUMVGTNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O5S.C28H29N7O5.C27H29N7O5.C26H28N8O5/c1-27(2,3)21-14-22(30-25(38)31-26-29-20(16-41-26)18-8-6-5-7-9-18)35(32-21)19-12-10-17(11-13-19)15-34-24(37)28(39,40)23(36)33(34)4;1-27(2,3)21-15-23(31-26(38)30-22-14-11-18-7-5-6-8-20(18)29-22)35(32-21)19-12-9-17(10-13-19)16-34-25(37)28(39,40)24(36)33(34)4;1-26(2,3)21-14-22(30-25(37)29-18-7-10-20-17(13-18)11-12-28-20)34(31-21)19-8-5-16(6-9-19)15-33-24(36)27(38,39)23(35)32(33)4;1-25(2,3)19-13-20(29-24(37)30-23-27-17-7-5-6-8-18(17)28-23)34(31-19)16-11-9-15(10-12-16)14-33-22(36)26(38,39)21(35)32(33)4/h5-14,16,39-40H,15H2,1-4H3,(H2,29,30,31,38);5-15,39-40H,16H2,1-4H3,(H2,29,30,31,38);5-14,28,38-39H,15H2,1-4H3,(H2,29,30,37);5-13,38-39H,14H2,1-4H3,(H3,27,28,29,30,37).

What are the key properties of 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea?

1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea has a molecular weight of 2183.37 g/mol, XLogP of 10.87, 21 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(4,4-dihydroxy-2-methyl-3,5-dioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea is sourced from PubChem (CID 157484534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).