2-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C19H18N4O4 — CID 120517778

About 2-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 120517778) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 120517778
• Molecular Formula: C19H18N4O4
• Molecular Weight: 366.38 g/mol
• Exact Mass: 366.13
• IUPAC Name: 2-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1cnn(Cc2cc(C(=O)N3Cc4ccccc4CC3C(=O)O)no2)c1
• InChI: InChI=1S/C19H18N4O4/c1-12-8-20-22(9-12)11-15-7-16(21-27-15)18(24)23-10-14-5-3-2-4-13(14)6-17(23)19(25)26/h2-5,7-9,17H,6,10-11H2,1H3,(H,25,26)
• InChIKey: PYOALKDOVAQHGR-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 101.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.38
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 120517778) is 2-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for 2-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1cnn(Cc2cc(C(=O)N3Cc4ccccc4CC3C(=O)O)no2)c1.

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

The InChIKey is PYOALKDOVAQHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-12-8-20-22(9-12)11-15-7-16(21-27-15)18(24)23-10-14-5-3-2-4-13(14)6-17(23)19(25)26/h2-5,7-9,17H,6,10-11H2,1H3,(H,25,26).

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

2-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 366.38 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 120517778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).