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

C37H42ClN5O3 — CID 44570090

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

N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 44570090) has the molecular formula C37H42ClN5O3 and a molecular weight of 640.23 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenylacetyl)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-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 44570090
• Molecular Formula: C37H42ClN5O3
• Molecular Weight: 640.23 g/mol
• Exact Mass: 639.30
• IUPAC Name: N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
• InChI: InChI=1S/C37H42ClN5O3/c1-4-6-20-41(21-7-5-2)37(46)35-34(38)26(3)43(40-35)32-18-17-30(39-33(44)23-27-13-9-8-10-14-27)24-31(32)36(45)42-22-19-28-15-11-12-16-29(28)25-42/h8-18,24H,4-7,19-23,25H2,1-3H3,(H,39,44)
• InChIKey: MEFONFJTPZVJTA-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.23
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-phenylacetyl)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-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 44570090) is N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenylacetyl)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-phenylacetyl)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-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)Cc3ccccc3)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-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is MEFONFJTPZVJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN5O3/c1-4-6-20-41(21-7-5-2)37(46)35-34(38)26(3)43(40-35)32-18-17-30(39-33(44)23-27-13-9-8-10-14-27)24-31(32)36(45)42-22-19-28-15-11-12-16-29(28)25-42/h8-18,24H,4-7,19-23,25H2,1-3H3,(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-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 640.23 g/mol, XLogP of 7.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44570090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).