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

C83H87N21O15S — CID 157408214

IUPAC1-[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
SMILESCN1C(=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
InChIInChI=1S/C28H29N7O5S.C28H29N7O5.C27H29N7O5/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/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)
InChIKeyBNYXVNWMXNXOOT-UHFFFAOYSA-N
MW1650.81 g/mol
LogP8.78
Rot. Bonds16

About 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-[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 157408214) has the molecular formula C83H87N21O15S and a molecular weight of 1650.81 g/mol. Its IUPAC name is 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 Name1-[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 CID157408214
Molecular FormulaC83H87N21O15S
Molecular Weight1650.81 g/mol
Exact Mass1649.64
IUPAC Name1-[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
SMILESCN1C(=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
InChIInChI=1S/C28H29N7O5S.C28H29N7O5.C27H29N7O5/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/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)
InChIKeyBNYXVNWMXNXOOT-UHFFFAOYSA-N
XLogP8.78
TPSA461.66 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001650.81
LogP ≤ 58.78
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-[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 157408214) is 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-[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-[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.
What is the InChIKey of 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 BNYXVNWMXNXOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O5S.C28H29N7O5.C27H29N7O5/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/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).
What are the key properties of 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-[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 1650.81 g/mol, XLogP of 8.78, 16 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 157408214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).