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

C21H17BrCl2N6S — CID 19397065

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

1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19397065) has the molecular formula C21H17BrCl2N6S and a molecular weight of 536.29 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19397065
• Molecular Formula: C21H17BrCl2N6S
• Molecular Weight: 536.29 g/mol
• Exact Mass: 533.98
• IUPAC Name: 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
• SMILES: S=C(Nc1cnn(Cc2ccccc2Cl)c1)Nc1nn(Cc2ccccc2Cl)cc1Br
• InChI: InChI=1S/C21H17BrCl2N6S/c22-17-13-30(11-15-6-2-4-8-19(15)24)28-20(17)27-21(31)26-16-9-25-29(12-16)10-14-5-1-3-7-18(14)23/h1-9,12-13H,10-11H2,(H2,26,27,28,31)
• InChIKey: QWPLHGCDHWPZKG-UHFFFAOYSA-N
• XLogP: 6.05
• 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	536.29
LogP ≤ 5	6.05
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-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19397065) is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea.

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

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

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

The InChIKey is QWPLHGCDHWPZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl2N6S/c22-17-13-30(11-15-6-2-4-8-19(15)24)28-20(17)27-21(31)26-16-9-25-29(12-16)10-14-5-1-3-7-18(14)23/h1-9,12-13H,10-11H2,(H2,26,27,28,31).

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

1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 536.29 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19397065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).