butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate

C37H39Cl3N4O4 — CID 118183354

About butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate

butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate (PubChem CID 118183354) has the molecular formula C37H39Cl3N4O4 and a molecular weight of 710.10 g/mol. Its IUPAC name is butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate.

Molecular Properties

• Compound Name: butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
• PubChem CID: 118183354
• Molecular Formula: C37H39Cl3N4O4
• Molecular Weight: 710.10 g/mol
• Exact Mass: 708.20
• IUPAC Name: butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
• SMILES: CCCCOC(=O)c1ccc(-n2nc(C(=O)N(CCCC)Cc3ccc(Cl)c(Cl)c3)c(Cl)c2C)c(C(=O)N2CCc3ccccc3C2)c1
• InChI: InChI=1S/C37H39Cl3N4O4/c1-4-6-17-42(22-25-12-14-30(38)31(39)20-25)36(46)34-33(40)24(3)44(41-34)32-15-13-27(37(47)48-19-7-5-2)21-29(32)35(45)43-18-16-26-10-8-9-11-28(26)23-43/h8-15,20-21H,4-7,16-19,22-23H2,1-3H3
• InChIKey: KIYASLALRDADHS-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 84.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.10
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?

The IUPAC name of butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate (CID 118183354) is butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate.

What is the SMILES notation for butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?

The canonical SMILES for butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate is CCCCOC(=O)c1ccc(-n2nc(C(=O)N(CCCC)Cc3ccc(Cl)c(Cl)c3)c(Cl)c2C)c(C(=O)N2CCc3ccccc3C2)c1.

What is the InChIKey of butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?

The InChIKey is KIYASLALRDADHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39Cl3N4O4/c1-4-6-17-42(22-25-12-14-30(38)31(39)20-25)36(46)34-33(40)24(3)44(41-34)32-15-13-27(37(47)48-19-7-5-2)21-29(32)35(45)43-18-16-26-10-8-9-11-28(26)23-43/h8-15,20-21H,4-7,16-19,22-23H2,1-3H3.

What are the key properties of butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?

butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate has a molecular weight of 710.10 g/mol, XLogP of 8.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate is sourced from PubChem (CID 118183354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).