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

C21H17BrClFN6S — CID 19343465

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

1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19343465) has the molecular formula C21H17BrClFN6S and a molecular weight of 519.83 g/mol. Its IUPAC name is 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
• PubChem CID: 19343465
• Molecular Formula: C21H17BrClFN6S
• Molecular Weight: 519.83 g/mol
• Exact Mass: 518.01
• IUPAC Name: 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
• SMILES: Fc1cccc(Cl)c1Cn1ccc(NC(=S)Nc2cnn(Cc3ccc(Br)cc3)c2)n1
• InChI: InChI=1S/C21H17BrClFN6S/c22-15-6-4-14(5-7-15)11-30-12-16(10-25-30)26-21(31)27-20-8-9-29(28-20)13-17-18(23)2-1-3-19(17)24/h1-10,12H,11,13H2,(H2,26,27,28,31)
• InChIKey: IJDVRRKISVLNRB-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.83
LogP ≤ 5	5.54
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-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?

The IUPAC name of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19343465) is 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea.

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

The canonical SMILES for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea is Fc1cccc(Cl)c1Cn1ccc(NC(=S)Nc2cnn(Cc3ccc(Br)cc3)c2)n1.

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

The InChIKey is IJDVRRKISVLNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClFN6S/c22-15-6-4-14(5-7-15)11-30-12-16(10-25-30)26-21(31)27-20-8-9-29(28-20)13-17-18(23)2-1-3-19(17)24/h1-10,12H,11,13H2,(H2,26,27,28,31).

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

1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 519.83 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19343465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).