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

C37H42ClN5O4 — CID 44570091

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

N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 44570091) has the molecular formula C37H42ClN5O4 and a molecular weight of 656.23 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 44570091
• Molecular Formula: C37H42ClN5O4
• Molecular Weight: 656.23 g/mol
• Exact Mass: 655.29
• IUPAC Name: N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
• InChI: InChI=1S/C37H42ClN5O4/c1-4-6-20-41(21-7-5-2)37(46)35-34(38)26(3)43(40-35)32-18-17-29(39-33(44)25-47-30-15-9-8-10-16-30)23-31(32)36(45)42-22-19-27-13-11-12-14-28(27)24-42/h8-18,23H,4-7,19-22,24-25H2,1-3H3,(H,39,44)
• InChIKey: JGHBSKWHWQNIKH-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.23
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 44570091) is N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl.

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

The InChIKey is JGHBSKWHWQNIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN5O4/c1-4-6-20-41(21-7-5-2)37(46)35-34(38)26(3)43(40-35)32-18-17-29(39-33(44)25-47-30-15-9-8-10-16-30)23-31(32)36(45)42-22-19-27-13-11-12-14-28(27)24-42/h8-18,23H,4-7,19-22,24-25H2,1-3H3,(H,39,44).

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

N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 656.23 g/mol, XLogP of 7.09, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44570091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).