1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea

C21H17BrCl2N6OS — CID 19445526

About 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea

1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea (PubChem CID 19445526) has the molecular formula C21H17BrCl2N6OS and a molecular weight of 552.29 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19445526
• Molecular Formula: C21H17BrCl2N6OS
• Molecular Weight: 552.29 g/mol
• Exact Mass: 549.97
• IUPAC Name: 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea
• SMILES: S=C(Nc1cnn(COc2cccc(Cl)c2)c1)Nc1nn(Cc2ccccc2Cl)cc1Br
• InChI: InChI=1S/C21H17BrCl2N6OS/c22-18-12-29(10-14-4-1-2-7-19(14)24)28-20(18)27-21(32)26-16-9-25-30(11-16)13-31-17-6-3-5-15(23)8-17/h1-9,11-12H,10,13H2,(H2,26,27,28,32)
• InChIKey: JZAAUCSGYQZCDH-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 68.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.29
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea (CID 19445526) is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea.

What is the SMILES notation for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea?

The canonical SMILES for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea is S=C(Nc1cnn(COc2cccc(Cl)c2)c1)Nc1nn(Cc2ccccc2Cl)cc1Br.

What is the InChIKey of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea?

The InChIKey is JZAAUCSGYQZCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl2N6OS/c22-18-12-29(10-14-4-1-2-7-19(14)24)28-20(18)27-21(32)26-16-9-25-30(11-16)13-31-17-6-3-5-15(23)8-17/h1-9,11-12H,10,13H2,(H2,26,27,28,32).

What are the key properties of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea?

1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea has a molecular weight of 552.29 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).