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

C23H21BrCl2N6OS — CID 19445582

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

1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19445582) has the molecular formula C23H21BrCl2N6OS and a molecular weight of 580.34 g/mol. Its IUPAC name is 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• PubChem CID: 19445582
• Molecular Formula: C23H21BrCl2N6OS
• Molecular Weight: 580.34 g/mol
• Exact Mass: 578.01
• IUPAC Name: 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• SMILES: Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=S)Nc1cnn(COc2ccc(Br)cc2)c1
• InChI: InChI=1S/C23H21BrCl2N6OS/c1-14-22(15(2)32(30-14)11-16-3-6-18(25)9-21(16)26)29-23(34)28-19-10-27-31(12-19)13-33-20-7-4-17(24)5-8-20/h3-10,12H,11,13H2,1-2H3,(H2,28,29,34)
• InChIKey: OJRABYFQSAFFTE-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 68.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.34
LogP ≤ 5	6.66
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-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The IUPAC name of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19445582) is 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

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

The canonical SMILES for 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=S)Nc1cnn(COc2ccc(Br)cc2)c1.

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

The InChIKey is OJRABYFQSAFFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrCl2N6OS/c1-14-22(15(2)32(30-14)11-16-3-6-18(25)9-21(16)26)29-23(34)28-19-10-27-31(12-19)13-33-20-7-4-17(24)5-8-20/h3-10,12H,11,13H2,1-2H3,(H2,28,29,34).

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

1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 580.34 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19445582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).