methyl 2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxylate;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carbohydrazide

C72H66N16O4S3 — CID 159477048

About methyl 2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxylate;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carbohydrazide

methyl 2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxylate;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carbohydrazide (PubChem CID 159477048) has the molecular formula C72H66N16O4S3 and a molecular weight of 1315.63 g/mol. Its IUPAC name is methyl 2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxylate;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carbohydrazide.

Molecular Properties

• Compound Name: methyl 2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxylate;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carbohydrazide
• PubChem CID: 159477048
• Molecular Formula: C72H66N16O4S3
• Molecular Weight: 1315.63 g/mol
• Exact Mass: 1314.46
• IUPAC Name: methyl 2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxylate;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carbohydrazide
• SMILES: COC(=O)c1ccc2c(c1)CN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)CC2.Cc1nnc(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)o1.NNC(=O)c1ccc2c(c1)CN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)CC2
• InChI: InChI=1S/C25H22N6OS.C24H22N4O2S.C23H22N6OS/c1-17-28-29-24(32-17)20-6-5-19-9-12-30(16-21(19)14-20)25-26-15-23(33-25)13-18-3-7-22(8-4-18)31-11-2-10-27-31;1-30-23(29)19-6-5-18-9-12-27(16-20(18)14-19)24-25-15-22(31-24)13-17-3-7-21(8-4-17)28-11-2-10-26-28;24-27-22(30)18-5-4-17-8-11-28(15-19(17)13-18)23-25-14-21(31-23)12-16-2-6-20(7-3-16)29-10-1-9-26-29/h2-8,10-11,14-15H,9,12-13,16H2,1H3;2-8,10-11,14-15H,9,12-13,16H2,1H3;1-7,9-10,13-14H,8,11-12,15,24H2,(H,27,30)
• InChIKey: LWMXQLXKOURZKF-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 222.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.63
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxylate;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carbohydrazide?

The IUPAC name of methyl 2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxylate;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carbohydrazide (CID 159477048) is methyl 2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxylate;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carbohydrazide.

What is the SMILES notation for methyl 2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxylate;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carbohydrazide?

The canonical SMILES for methyl 2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxylate;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carbohydrazide is COC(=O)c1ccc2c(c1)CN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)CC2.Cc1nnc(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)o1.NNC(=O)c1ccc2c(c1)CN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)CC2.

What is the InChIKey of methyl 2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxylate;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carbohydrazide?

The InChIKey is LWMXQLXKOURZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6OS.C24H22N4O2S.C23H22N6OS/c1-17-28-29-24(32-17)20-6-5-19-9-12-30(16-21(19)14-20)25-26-15-23(33-25)13-18-3-7-22(8-4-18)31-11-2-10-27-31;1-30-23(29)19-6-5-18-9-12-27(16-20(18)14-19)24-25-15-22(31-24)13-17-3-7-21(8-4-17)28-11-2-10-26-28;24-27-22(30)18-5-4-17-8-11-28(15-19(17)13-18)23-25-14-21(31-23)12-16-2-6-20(7-3-16)29-10-1-9-26-29/h2-8,10-11,14-15H,9,12-13,16H2,1H3;2-8,10-11,14-15H,9,12-13,16H2,1H3;1-7,9-10,13-14H,8,11-12,15,24H2,(H,27,30).

What are the key properties of methyl 2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxylate;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carbohydrazide?

methyl 2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxylate;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carbohydrazide has a molecular weight of 1315.63 g/mol, XLogP of 12.20, 15 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxylate;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-7-carbohydrazide is sourced from PubChem (CID 159477048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).