1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea

C19H21BrCl2N6S — CID 19573124

About 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19573124) has the molecular formula C19H21BrCl2N6S and a molecular weight of 516.30 g/mol. Its IUPAC name is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
• PubChem CID: 19573124
• Molecular Formula: C19H21BrCl2N6S
• Molecular Weight: 516.30 g/mol
• Exact Mass: 514.01
• IUPAC Name: 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
• SMILES: Cc1nn(CCCNC(=S)Nc2ccn(Cc3c(Cl)cccc3Cl)n2)c(C)c1Br
• InChI: InChI=1S/C19H21BrCl2N6S/c1-12-18(20)13(2)28(25-12)9-4-8-23-19(29)24-17-7-10-27(26-17)11-14-15(21)5-3-6-16(14)22/h3,5-7,10H,4,8-9,11H2,1-2H3,(H2,23,24,26,29)
• InChIKey: MALJBOGALDPRMW-UHFFFAOYSA-N
• XLogP: 5.19
• 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	516.30
LogP ≤ 5	5.19
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-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?

The IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19573124) is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea.

What is the SMILES notation for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?

The canonical SMILES for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea is Cc1nn(CCCNC(=S)Nc2ccn(Cc3c(Cl)cccc3Cl)n2)c(C)c1Br.

What is the InChIKey of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?

The InChIKey is MALJBOGALDPRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrCl2N6S/c1-12-18(20)13(2)28(25-12)9-4-8-23-19(29)24-17-7-10-27(26-17)11-14-15(21)5-3-6-16(14)22/h3,5-7,10H,4,8-9,11H2,1-2H3,(H2,23,24,26,29).

What are the key properties of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 516.30 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19573124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).