4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole

C22H15N5O4S2 — CID 94036572

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

4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole (PubChem CID 94036572) has the molecular formula C22H15N5O4S2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
• PubChem CID: 94036572
• Molecular Formula: C22H15N5O4S2
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.06
• IUPAC Name: 4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
• SMILES: O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C22H15N5O4S2/c28-26(29)16-7-3-14(4-8-16)19-13-33-22(23-19)25-20(12-18(24-25)21-2-1-11-32-21)15-5-9-17(10-6-15)27(30)31/h1-11,13,20H,12H2/t20-/m1/s1
• InChIKey: OWNZGQVCPIAAMH-HXUWFJFHSA-N
• XLogP: 6.04
• TPSA: 114.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?

The IUPAC name of 4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole (CID 94036572) is 4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole.

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

The canonical SMILES for 4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole is O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc([N+](=O)[O-])cc3)n2)cc1.

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

The InChIKey is OWNZGQVCPIAAMH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H15N5O4S2/c28-26(29)16-7-3-14(4-8-16)19-13-33-22(23-19)25-20(12-18(24-25)21-2-1-11-32-21)15-5-9-17(10-6-15)27(30)31/h1-11,13,20H,12H2/t20-/m1/s1.

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

4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole has a molecular weight of 477.53 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 94036572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).