(3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C24H19N5O3 — CID 170716091

About (3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 170716091) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is (3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 170716091
• Molecular Formula: C24H19N5O3
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.15
• IUPAC Name: (3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-c2ccccc2)n(-c2ccnnc2)n1
• InChI: InChI=1S/C24H19N5O3/c30-23(28-15-18-9-5-4-8-17(18)12-22(28)24(31)32)20-13-21(16-6-2-1-3-7-16)29(27-20)19-10-11-25-26-14-19/h1-11,13-14,22H,12,15H2,(H,31,32)/t22-/m0/s1
• InChIKey: YWXSINPNDVUMRV-QFIPXVFZSA-N
• XLogP: 2.98
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 170716091) is (3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-c2ccccc2)n(-c2ccnnc2)n1.

What is the InChIKey of (3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is YWXSINPNDVUMRV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H19N5O3/c30-23(28-15-18-9-5-4-8-17(18)12-22(28)24(31)32)20-13-21(16-6-2-1-3-7-16)29(27-20)19-10-11-25-26-14-19/h1-11,13-14,22H,12,15H2,(H,31,32)/t22-/m0/s1.

What are the key properties of (3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 425.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 170716091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).