3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one

C57H68N10O6S — CID 159112650

About 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one

3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one (PubChem CID 159112650) has the molecular formula C57H68N10O6S and a molecular weight of 1021.30 g/mol. Its IUPAC name is 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one
• PubChem CID: 159112650
• Molecular Formula: C57H68N10O6S
• Molecular Weight: 1021.30 g/mol
• Exact Mass: 1020.50
• IUPAC Name: 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one
• SMILES: Cc1ccc2c(c1)Cc1c(cnn1C)CN2C(=O)c1ccc(CCC(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1.Cc1ccc2c(c1)Cc1c(cnn1C)CN2C(=O)c1ccc(CCC(=O)N2CCNCC2)c(C)c1
• InChI: InChI=1S/C29H35N5O4S.C28H33N5O2/c1-20-5-9-26-24(15-20)17-27-25(18-30-31(27)3)19-34(26)29(36)23-7-6-22(21(2)16-23)8-10-28(35)32-11-13-33(14-12-32)39(4,37)38;1-19-4-8-25-23(14-19)16-26-24(17-30-31(26)3)18-33(25)28(35)22-6-5-21(20(2)15-22)7-9-27(34)32-12-10-29-11-13-32/h5-7,9,15-16,18H,8,10-14,17,19H2,1-4H3;4-6,8,14-15,17,29H,7,9-13,16,18H2,1-3H3
• InChIKey: KEROZIXUUCLTAL-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 166.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.30
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one?

The IUPAC name of 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one (CID 159112650) is 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one.

What is the SMILES notation for 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one?

The canonical SMILES for 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one is Cc1ccc2c(c1)Cc1c(cnn1C)CN2C(=O)c1ccc(CCC(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1.Cc1ccc2c(c1)Cc1c(cnn1C)CN2C(=O)c1ccc(CCC(=O)N2CCNCC2)c(C)c1.

What is the InChIKey of 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one?

The InChIKey is KEROZIXUUCLTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4S.C28H33N5O2/c1-20-5-9-26-24(15-20)17-27-25(18-30-31(27)3)19-34(26)29(36)23-7-6-22(21(2)16-23)8-10-28(35)32-11-13-33(14-12-32)39(4,37)38;1-19-4-8-25-23(14-19)16-26-24(17-30-31(26)3)18-33(25)28(35)22-6-5-21(20(2)15-22)7-9-27(34)32-12-10-29-11-13-32/h5-7,9,15-16,18H,8,10-14,17,19H2,1-4H3;4-6,8,14-15,17,29H,7,9-13,16,18H2,1-3H3.

What are the key properties of 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one?

3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one has a molecular weight of 1021.30 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 159112650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).