tert-butyl 5-[[5-(3-amino-4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[4-methoxycarbonyl-3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-methylpyrazole-4-carbonyl chloride

C64H69ClN16O14S2 — CID 159209104

About tert-butyl 5-[[5-(3-amino-4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[4-methoxycarbonyl-3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-methylpyrazole-4-carbonyl chloride

tert-butyl 5-[[5-(3-amino-4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[4-methoxycarbonyl-3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-methylpyrazole-4-carbonyl chloride (PubChem CID 159209104) has the molecular formula C64H69ClN16O14S2 and a molecular weight of 1385.94 g/mol. Its IUPAC name is tert-butyl 5-[[5-(3-amino-4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[4-methoxycarbonyl-3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-methylpyrazole-4-carbonyl chloride.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-(3-amino-4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[4-methoxycarbonyl-3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-methylpyrazole-4-carbonyl chloride
• PubChem CID: 159209104
• Molecular Formula: C64H69ClN16O14S2
• Molecular Weight: 1385.94 g/mol
• Exact Mass: 1384.43
• IUPAC Name: tert-butyl 5-[[5-(3-amino-4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[4-methoxycarbonyl-3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-methylpyrazole-4-carbonyl chloride
• SMILES: COC(=O)c1ccc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)cc1N.COC(=O)c1ccc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)cc1NC(=O)c1cnn(C)c1.Cn1cc(C(=O)Cl)cn1
• InChI: InChI=1S/C32H34N8O7S.C27H30N6O6S.C5H5ClN2O/c1-31(2,3)46-29(43)39(21-10-12-24-19(13-21)15-34-40(24)30(44)47-32(4,5)6)28-37-36-26(48-28)18-9-11-22(27(42)45-8)23(14-18)35-25(41)20-16-33-38(7)17-20;1-26(2,3)38-24(35)32(17-9-11-20-16(12-17)14-29-33(20)25(36)39-27(4,5)6)23-31-30-21(40-23)15-8-10-18(19(28)13-15)22(34)37-7;1-8-3-4(2-7-8)5(6)9/h9-17H,1-8H3,(H,35,41);8-14H,28H2,1-7H3;2-3H,1H3
• InChIKey: KQGMVPDWQRIWPM-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 359.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.94
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-(3-amino-4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[4-methoxycarbonyl-3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-methylpyrazole-4-carbonyl chloride?

The IUPAC name of tert-butyl 5-[[5-(3-amino-4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[4-methoxycarbonyl-3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-methylpyrazole-4-carbonyl chloride (CID 159209104) is tert-butyl 5-[[5-(3-amino-4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[4-methoxycarbonyl-3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-methylpyrazole-4-carbonyl chloride.

What is the SMILES notation for tert-butyl 5-[[5-(3-amino-4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[4-methoxycarbonyl-3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-methylpyrazole-4-carbonyl chloride?

The canonical SMILES for tert-butyl 5-[[5-(3-amino-4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[4-methoxycarbonyl-3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-methylpyrazole-4-carbonyl chloride is COC(=O)c1ccc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)cc1N.COC(=O)c1ccc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)cc1NC(=O)c1cnn(C)c1.Cn1cc(C(=O)Cl)cn1.

What is the InChIKey of tert-butyl 5-[[5-(3-amino-4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[4-methoxycarbonyl-3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-methylpyrazole-4-carbonyl chloride?

The InChIKey is KQGMVPDWQRIWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O7S.C27H30N6O6S.C5H5ClN2O/c1-31(2,3)46-29(43)39(21-10-12-24-19(13-21)15-34-40(24)30(44)47-32(4,5)6)28-37-36-26(48-28)18-9-11-22(27(42)45-8)23(14-18)35-25(41)20-16-33-38(7)17-20;1-26(2,3)38-24(35)32(17-9-11-20-16(12-17)14-29-33(20)25(36)39-27(4,5)6)23-31-30-21(40-23)15-8-10-18(19(28)13-15)22(34)37-7;1-8-3-4(2-7-8)5(6)9/h9-17H,1-8H3,(H,35,41);8-14H,28H2,1-7H3;2-3H,1H3.

What are the key properties of tert-butyl 5-[[5-(3-amino-4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[4-methoxycarbonyl-3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-methylpyrazole-4-carbonyl chloride?

tert-butyl 5-[[5-(3-amino-4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[4-methoxycarbonyl-3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-methylpyrazole-4-carbonyl chloride has a molecular weight of 1385.94 g/mol, XLogP of 12.76, 11 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-(3-amino-4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[4-methoxycarbonyl-3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-methylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 159209104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).