1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea

C21H17Cl2FN6S — CID 19399520

About 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea

1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19399520) has the molecular formula C21H17Cl2FN6S and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
• PubChem CID: 19399520
• Molecular Formula: C21H17Cl2FN6S
• Molecular Weight: 475.38 g/mol
• Exact Mass: 474.06
• IUPAC Name: 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
• SMILES: Fc1cccc(Cl)c1Cn1ccc(NC(=S)Nc2nn(Cc3ccccc3)cc2Cl)n1
• InChI: InChI=1S/C21H17Cl2FN6S/c22-16-7-4-8-18(24)15(16)12-29-10-9-19(27-29)25-21(31)26-20-17(23)13-30(28-20)11-14-5-2-1-3-6-14/h1-10,13H,11-12H2,(H2,25,26,27,28,31)
• InChIKey: BMAXGTYMMKARNG-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.38
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?

The IUPAC name of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19399520) is 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea.

What is the SMILES notation for 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?

The canonical SMILES for 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea is Fc1cccc(Cl)c1Cn1ccc(NC(=S)Nc2nn(Cc3ccccc3)cc2Cl)n1.

What is the InChIKey of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?

The InChIKey is BMAXGTYMMKARNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN6S/c22-16-7-4-8-18(24)15(16)12-29-10-9-19(27-29)25-21(31)26-20-17(23)13-30(28-20)11-14-5-2-1-3-6-14/h1-10,13H,11-12H2,(H2,25,26,27,28,31).

What are the key properties of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?

1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 475.38 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19399520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).