2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol

C25H22Cl3N5OS — CID 135924261

About 2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol

2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol (PubChem CID 135924261) has the molecular formula C25H22Cl3N5OS and a molecular weight of 546.91 g/mol. Its IUPAC name is 2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol
• PubChem CID: 135924261
• Molecular Formula: C25H22Cl3N5OS
• Molecular Weight: 546.91 g/mol
• Exact Mass: 545.06
• IUPAC Name: 2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol
• SMILES: CCCCc1nc(Cl)c(C2CC(c3cc(Cl)ccc3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1
• InChI: InChI=1S/C25H22Cl3N5OS/c1-2-3-4-22-30-23(24(28)31-22)20-12-18(17-11-16(27)9-10-21(17)34)32-33(20)25-29-19(13-35-25)14-5-7-15(26)8-6-14/h5-11,13,20,34H,2-4,12H2,1H3,(H,30,31)
• InChIKey: OBMLPGPUZRCJBZ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.91
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol?

The IUPAC name of 2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol (CID 135924261) is 2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol.

What is the SMILES notation for 2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol?

The canonical SMILES for 2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol is CCCCc1nc(Cl)c(C2CC(c3cc(Cl)ccc3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1.

What is the InChIKey of 2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol?

The InChIKey is OBMLPGPUZRCJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3N5OS/c1-2-3-4-22-30-23(24(28)31-22)20-12-18(17-11-16(27)9-10-21(17)34)32-33(20)25-29-19(13-35-25)14-5-7-15(26)8-6-14/h5-11,13,20,34H,2-4,12H2,1H3,(H,30,31).

What are the key properties of 2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol?

2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol has a molecular weight of 546.91 g/mol, XLogP of 7.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol is sourced from PubChem (CID 135924261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).