2-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C103H91F3N16O4S2 — CID 159218094

About 2-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 159218094) has the molecular formula C103H91F3N16O4S2 and a molecular weight of 1738.10 g/mol. Its IUPAC name is 2-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 159218094
• Molecular Formula: C103H91F3N16O4S2
• Molecular Weight: 1738.10 g/mol
• Exact Mass: 1736.68
• IUPAC Name: 2-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: N#Cc1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)C2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCC(c2nccs2)CC1.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCN(c2nccs2)CC1.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCc2c(cccc2C(F)(F)F)C1
• InChI: InChI=1S/C27H22F3N3O.C27H22N4O.C25H24N4OS.C24H23N5OS/c28-27(29,30)23-13-7-12-21-17-32(15-14-22(21)23)26(34)18-33-25(20-10-5-2-6-11-20)16-24(31-33)19-8-3-1-4-9-19;28-17-20-11-12-24-18-30(14-13-23(24)15-20)27(32)19-31-26(22-9-5-2-6-10-22)16-25(29-31)21-7-3-1-4-8-21;30-24(28-14-11-21(12-15-28)25-26-13-16-31-25)18-29-23(20-9-5-2-6-10-20)17-22(27-29)19-7-3-1-4-8-19;30-23(27-12-14-28(15-13-27)24-25-11-16-31-24)18-29-22(20-9-5-2-6-10-20)17-21(26-29)19-7-3-1-4-8-19/h1-13,16H,14-15,17-18H2;1-12,15-16H,13-14,18-19H2;1-10,13,16-17,21H,11-12,14-15,18H2;1-11,16-17H,12-15,18H2
• InChIKey: KRIITRDSANBIQH-UHFFFAOYSA-N
• XLogP: 19.60
• TPSA: 205.33 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.10
LogP ≤ 5	19.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 2-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 159218094) is 2-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 2-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 2-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is N#Cc1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)C2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCC(c2nccs2)CC1.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCN(c2nccs2)CC1.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCc2c(cccc2C(F)(F)F)C1.

What is the InChIKey of 2-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is KRIITRDSANBIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O.C27H22N4O.C25H24N4OS.C24H23N5OS/c28-27(29,30)23-13-7-12-21-17-32(15-14-22(21)23)26(34)18-33-25(20-10-5-2-6-11-20)16-24(31-33)19-8-3-1-4-9-19;28-17-20-11-12-24-18-30(14-13-23(24)15-20)27(32)19-31-26(22-9-5-2-6-10-22)16-25(29-31)21-7-3-1-4-8-21;30-24(28-14-11-21(12-15-28)25-26-13-16-31-25)18-29-23(20-9-5-2-6-10-20)17-22(27-29)19-7-3-1-4-8-19;30-23(27-12-14-28(15-13-27)24-25-11-16-31-24)18-29-22(20-9-5-2-6-10-20)17-21(26-29)19-7-3-1-4-8-19/h1-13,16H,14-15,17-18H2;1-12,15-16H,13-14,18-19H2;1-10,13,16-17,21H,11-12,14-15,18H2;1-11,16-17H,12-15,18H2.

What are the key properties of 2-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

2-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 1738.10 g/mol, XLogP of 19.60, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 159218094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).