1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

C21H21BrClF3N6S — CID 19334348

About 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19334348) has the molecular formula C21H21BrClF3N6S and a molecular weight of 561.86 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
• PubChem CID: 19334348
• Molecular Formula: C21H21BrClF3N6S
• Molecular Weight: 561.86 g/mol
• Exact Mass: 560.04
• IUPAC Name: 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
• SMILES: FC(F)(F)c1cc(C2CC2)n(CCCNC(=S)Nc2nn(Cc3ccccc3Cl)cc2Br)n1
• InChI: InChI=1S/C21H21BrClF3N6S/c22-15-12-31(11-14-4-1-2-5-16(14)23)30-19(15)28-20(33)27-8-3-9-32-17(13-6-7-13)10-18(29-32)21(24,25)26/h1-2,4-5,10,12-13H,3,6-9,11H2,(H2,27,28,30,33)
• InChIKey: KLMAZVILTXQZEC-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.86
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?

The IUPAC name of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19334348) is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

What is the SMILES notation for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?

The canonical SMILES for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is FC(F)(F)c1cc(C2CC2)n(CCCNC(=S)Nc2nn(Cc3ccccc3Cl)cc2Br)n1.

What is the InChIKey of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?

The InChIKey is KLMAZVILTXQZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClF3N6S/c22-15-12-31(11-14-4-1-2-5-16(14)23)30-19(15)28-20(33)27-8-3-9-32-17(13-6-7-13)10-18(29-32)21(24,25)26/h1-2,4-5,10,12-13H,3,6-9,11H2,(H2,27,28,30,33).

What are the key properties of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?

1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 561.86 g/mol, XLogP of 5.82, 8 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-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19334348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).