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

C25H24Cl2N6S — CID 44818253

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

4-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]aniline (PubChem CID 44818253) has the molecular formula C25H24Cl2N6S and a molecular weight of 511.48 g/mol. Its IUPAC name is 4-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]aniline.

Molecular Properties

• Compound Name: 4-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]aniline
• PubChem CID: 44818253
• Molecular Formula: C25H24Cl2N6S
• Molecular Weight: 511.48 g/mol
• Exact Mass: 510.12
• IUPAC Name: 4-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]aniline
• SMILES: CCCCc1nc(Cl)c(C2CC(c3ccc(N)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1
• InChI: InChI=1S/C25H24Cl2N6S/c1-2-3-4-22-30-23(24(27)31-22)21-13-19(15-7-11-18(28)12-8-15)32-33(21)25-29-20(14-34-25)16-5-9-17(26)10-6-16/h5-12,14,21H,2-4,13,28H2,1H3,(H,30,31)
• InChIKey: CQNPJVINSHOTME-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 83.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]aniline (CID 44818253) is 4-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]aniline.

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

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

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

The InChIKey is CQNPJVINSHOTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6S/c1-2-3-4-22-30-23(24(27)31-22)21-13-19(15-7-11-18(28)12-8-15)32-33(21)25-29-20(14-34-25)16-5-9-17(26)10-6-16/h5-12,14,21H,2-4,13,28H2,1H3,(H,30,31).

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

4-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]aniline has a molecular weight of 511.48 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]aniline is sourced from PubChem (CID 44818253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).