2-[5-(3-methylphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole

C24H19N5O2S — CID 11476222

About 2-[5-(3-methylphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole

2-[5-(3-methylphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole (PubChem CID 11476222) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-[5-(3-methylphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[5-(3-methylphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole
• PubChem CID: 11476222
• Molecular Formula: C24H19N5O2S
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.13
• IUPAC Name: 2-[5-(3-methylphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole
• SMILES: Cc1cccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)C(c3cccnc3)C2)c1
• InChI: InChI=1S/C24H19N5O2S/c1-16-4-2-5-18(12-16)21-13-23(19-6-3-11-25-14-19)28(27-21)24-26-22(15-32-24)17-7-9-20(10-8-17)29(30)31/h2-12,14-15,23H,13H2,1H3
• InChIKey: YDLRNNGNHYZZLE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 84.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methylphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole?

The IUPAC name of 2-[5-(3-methylphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole (CID 11476222) is 2-[5-(3-methylphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole.

What is the SMILES notation for 2-[5-(3-methylphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole?

The canonical SMILES for 2-[5-(3-methylphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole is Cc1cccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)C(c3cccnc3)C2)c1.

What is the InChIKey of 2-[5-(3-methylphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole?

The InChIKey is YDLRNNGNHYZZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S/c1-16-4-2-5-18(12-16)21-13-23(19-6-3-11-25-14-19)28(27-21)24-26-22(15-32-24)17-7-9-20(10-8-17)29(30)31/h2-12,14-15,23H,13H2,1H3.

What are the key properties of 2-[5-(3-methylphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole?

2-[5-(3-methylphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole has a molecular weight of 441.52 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-methylphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 11476222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).