2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole

C31H31N5O4S2 — CID 40732323

About 2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole

2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole (PubChem CID 40732323) has the molecular formula C31H31N5O4S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is 2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
• PubChem CID: 40732323
• Molecular Formula: C31H31N5O4S2
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.18
• IUPAC Name: 2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
• SMILES: Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCCCC5)cc4)cs3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1
• InChI: InChI=1S/C31H31N5O4S2/c1-21-9-10-22(2)27(17-21)28-19-30(24-7-6-8-25(18-24)36(37)38)35(33-28)31-32-29(20-41-31)23-11-13-26(14-12-23)42(39,40)34-15-4-3-5-16-34/h6-14,17-18,20,30H,3-5,15-16,19H2,1-2H3/t30-/m0/s1
• InChIKey: UFVIHOHSUQULRF-PMERELPUSA-N
• XLogP: 6.87
• TPSA: 109.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?

The IUPAC name of 2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole (CID 40732323) is 2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole.

What is the SMILES notation for 2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?

The canonical SMILES for 2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole is Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCCCC5)cc4)cs3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1.

What is the InChIKey of 2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?

The InChIKey is UFVIHOHSUQULRF-PMERELPUSA-N. The full InChI is InChI=1S/C31H31N5O4S2/c1-21-9-10-22(2)27(17-21)28-19-30(24-7-6-8-25(18-24)36(37)38)35(33-28)31-32-29(20-41-31)23-11-13-26(14-12-23)42(39,40)34-15-4-3-5-16-34/h6-14,17-18,20,30H,3-5,15-16,19H2,1-2H3/t30-/m0/s1.

What are the key properties of 2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?

2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole has a molecular weight of 601.75 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 40732323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).