N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride

C27H26Cl2N4O — CID 68542148

About N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride

N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride (PubChem CID 68542148) has the molecular formula C27H26Cl2N4O and a molecular weight of 493.44 g/mol. Its IUPAC name is N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
• PubChem CID: 68542148
• Molecular Formula: C27H26Cl2N4O
• Molecular Weight: 493.44 g/mol
• Exact Mass: 492.15
• IUPAC Name: N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
• SMILES: Cc1cc(NC(=O)c2ccc3c(c2)CCNC3)nn1Cc1ccccc1-c1cccc(Cl)c1.Cl
• InChI: InChI=1S/C27H25ClN4O.ClH/c1-18-13-26(30-27(33)21-9-10-22-16-29-12-11-19(22)14-21)31-32(18)17-23-5-2-3-8-25(23)20-6-4-7-24(28)15-20;/h2-10,13-15,29H,11-12,16-17H2,1H3,(H,30,31,33);1H
• InChIKey: AHFFXBBRQUJZFY-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.44
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?

The IUPAC name of N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride (CID 68542148) is N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride.

What is the SMILES notation for N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?

The canonical SMILES for N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride is Cc1cc(NC(=O)c2ccc3c(c2)CCNC3)nn1Cc1ccccc1-c1cccc(Cl)c1.Cl.

What is the InChIKey of N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?

The InChIKey is AHFFXBBRQUJZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O.ClH/c1-18-13-26(30-27(33)21-9-10-22-16-29-12-11-19(22)14-21)31-32(18)17-23-5-2-3-8-25(23)20-6-4-7-24(28)15-20;/h2-10,13-15,29H,11-12,16-17H2,1H3,(H,30,31,33);1H.

What are the key properties of N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?

N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride has a molecular weight of 493.44 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride is sourced from PubChem (CID 68542148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).