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

C19H21Br2ClN6S — CID 19573118

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

1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea (PubChem CID 19573118) has the molecular formula C19H21Br2ClN6S and a molecular weight of 560.75 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea
• PubChem CID: 19573118
• Molecular Formula: C19H21Br2ClN6S
• Molecular Weight: 560.75 g/mol
• Exact Mass: 557.96
• IUPAC Name: 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea
• SMILES: Cc1nn(CCCNC(=S)Nc2nn(Cc3ccccc3Cl)cc2Br)c(C)c1Br
• InChI: InChI=1S/C19H21Br2ClN6S/c1-12-17(21)13(2)28(25-12)9-5-8-23-19(29)24-18-15(20)11-27(26-18)10-14-6-3-4-7-16(14)22/h3-4,6-7,11H,5,8-10H2,1-2H3,(H2,23,24,26,29)
• InChIKey: CVMCQZKHJUXJAD-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	5.30
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-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea?

The IUPAC name of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea (CID 19573118) is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea.

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

The canonical SMILES for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea is Cc1nn(CCCNC(=S)Nc2nn(Cc3ccccc3Cl)cc2Br)c(C)c1Br.

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

The InChIKey is CVMCQZKHJUXJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2ClN6S/c1-12-17(21)13(2)28(25-12)9-5-8-23-19(29)24-18-15(20)11-27(26-18)10-14-6-3-4-7-16(14)22/h3-4,6-7,11H,5,8-10H2,1-2H3,(H2,23,24,26,29).

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

1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea has a molecular weight of 560.75 g/mol, XLogP of 5.30, 7 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-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19573118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).