N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C37H40Cl3N5O5 — CID 123975543

About N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123975543) has the molecular formula C37H40Cl3N5O5 and a molecular weight of 741.12 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123975543
• Molecular Formula: C37H40Cl3N5O5
• Molecular Weight: 741.12 g/mol
• Exact Mass: 739.21
• IUPAC Name: N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3cc(Cl)c(Cl)cc3Cl)cc2C(=O)N2Cc3ccccc3CC2O)n1
• InChI: InChI=1S/C37H40Cl3N5O5/c1-4-6-14-43(15-7-5-2)37(49)31-16-23(3)45(42-31)32-13-12-26(41-34(46)22-50-33-20-29(39)28(38)19-30(33)40)18-27(32)36(48)44-21-25-11-9-8-10-24(25)17-35(44)47/h8-13,16,18-20,35,47H,4-7,14-15,17,21-22H2,1-3H3,(H,41,46)
• InChIKey: DLOVHBYAPWGXAB-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.12
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 123975543) is N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3cc(Cl)c(Cl)cc3Cl)cc2C(=O)N2Cc3ccccc3CC2O)n1.

What is the InChIKey of N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is DLOVHBYAPWGXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl3N5O5/c1-4-6-14-43(15-7-5-2)37(49)31-16-23(3)45(42-31)32-13-12-26(41-34(46)22-50-33-20-29(39)28(38)19-30(33)40)18-27(32)36(48)44-21-25-11-9-8-10-24(25)17-35(44)47/h8-13,16,18-20,35,47H,4-7,14-15,17,21-22H2,1-3H3,(H,41,46).

What are the key properties of N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 741.12 g/mol, XLogP of 7.72, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123975543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).