2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C23H23N3O3 — CID 119195995

About 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119195995) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 119195995
• Molecular Formula: C23H23N3O3
• Molecular Weight: 389.46 g/mol
• Exact Mass: 389.17
• IUPAC Name: 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1cc(C)n(Cc2ccc(C(=O)N3Cc4ccccc4CC3C(=O)O)cc2)n1
• InChI: InChI=1S/C23H23N3O3/c1-15-11-16(2)26(24-15)13-17-7-9-18(10-8-17)22(27)25-14-20-6-4-3-5-19(20)12-21(25)23(28)29/h3-11,21H,12-14H2,1-2H3,(H,28,29)
• InChIKey: QSUUKQJFJGSQGV-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.46
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119195995) is 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1cc(C)n(Cc2ccc(C(=O)N3Cc4ccccc4CC3C(=O)O)cc2)n1.

What is the InChIKey of 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is QSUUKQJFJGSQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-15-11-16(2)26(24-15)13-17-7-9-18(10-8-17)22(27)25-14-20-6-4-3-5-19(20)12-21(25)23(28)29/h3-11,21H,12-14H2,1-2H3,(H,28,29).

What are the key properties of 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 389.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119195995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).