2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(phenyl 4-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]piperazine-1-carboxylate)

C85H82F2N12O8S — CID 157157823

About 2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(phenyl 4-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]piperazine-1-carboxylate)

2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(phenyl 4-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]piperazine-1-carboxylate) (PubChem CID 157157823) has the molecular formula C85H82F2N12O8S and a molecular weight of 1469.73 g/mol. Its IUPAC name is 2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(phenyl 4-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]piperazine-1-carboxylate).

Molecular Properties

• Compound Name: 2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(phenyl 4-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]piperazine-1-carboxylate)
• PubChem CID: 157157823
• Molecular Formula: C85H82F2N12O8S
• Molecular Weight: 1469.73 g/mol
• Exact Mass: 1468.61
• IUPAC Name: 2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(phenyl 4-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]piperazine-1-carboxylate)
• SMILES: COc1ccc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)cc1C.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(C(=O)Oc4ccccc4)CC3)n2)ccc1F.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(C(=O)Oc4ccccc4)CC3)n2)ccc1F
• InChI: InChI=1S/2C29H27FN4O3.C27H28N4O2S/c2*1-21-18-23(12-13-25(21)30)26-19-27(22-8-4-2-5-9-22)34(31-26)20-28(35)32-14-16-33(17-15-32)29(36)37-24-10-6-3-7-11-24;1-18-15-21(9-10-25(18)33-3)23-16-24(20-7-5-4-6-8-20)31(29-23)17-27(32)30-13-11-22-26(12-14-30)34-19(2)28-22/h2*2-13,18-19H,14-17,20H2,1H3;4-10,15-16H,11-14,17H2,1-3H3
• InChIKey: AMAGIUHLGZDYSB-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 195.59 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.73
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(phenyl 4-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]piperazine-1-carboxylate)?

The IUPAC name of 2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(phenyl 4-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]piperazine-1-carboxylate) (CID 157157823) is 2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(phenyl 4-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]piperazine-1-carboxylate).

What is the SMILES notation for 2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(phenyl 4-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]piperazine-1-carboxylate)?

The canonical SMILES for 2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(phenyl 4-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]piperazine-1-carboxylate) is COc1ccc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)cc1C.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(C(=O)Oc4ccccc4)CC3)n2)ccc1F.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(C(=O)Oc4ccccc4)CC3)n2)ccc1F.

What is the InChIKey of 2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(phenyl 4-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]piperazine-1-carboxylate)?

The InChIKey is AMAGIUHLGZDYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H27FN4O3.C27H28N4O2S/c2*1-21-18-23(12-13-25(21)30)26-19-27(22-8-4-2-5-9-22)34(31-26)20-28(35)32-14-16-33(17-15-32)29(36)37-24-10-6-3-7-11-24;1-18-15-21(9-10-25(18)33-3)23-16-24(20-7-5-4-6-8-20)31(29-23)17-27(32)30-13-11-22-26(12-14-30)34-19(2)28-22/h2*2-13,18-19H,14-17,20H2,1H3;4-10,15-16H,11-14,17H2,1-3H3.

What are the key properties of 2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(phenyl 4-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]piperazine-1-carboxylate)?

2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(phenyl 4-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]piperazine-1-carboxylate) has a molecular weight of 1469.73 g/mol, XLogP of 14.94, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(phenyl 4-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]piperazine-1-carboxylate) is sourced from PubChem (CID 157157823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).