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

C24H24Cl2N6S — CID 19403636

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

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (PubChem CID 19403636) has the molecular formula C24H24Cl2N6S and a molecular weight of 499.47 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
• PubChem CID: 19403636
• Molecular Formula: C24H24Cl2N6S
• Molecular Weight: 499.47 g/mol
• Exact Mass: 498.12
• IUPAC Name: 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
• SMILES: Cc1nn(Cc2ccccc2)c(C)c1NC(=S)Nc1cc(C)n(Cc2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C24H24Cl2N6S/c1-15-11-22(30-31(15)14-19-9-10-20(25)12-21(19)26)27-24(33)28-23-16(2)29-32(17(23)3)13-18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H2,27,28,30,33)
• InChIKey: WPXZACWZUSJFQU-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	6.22
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-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?

The IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (CID 19403636) is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.

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

The canonical SMILES for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is Cc1nn(Cc2ccccc2)c(C)c1NC(=S)Nc1cc(C)n(Cc2ccc(Cl)cc2Cl)n1.

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

The InChIKey is WPXZACWZUSJFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6S/c1-15-11-22(30-31(15)14-19-9-10-20(25)12-21(19)26)27-24(33)28-23-16(2)29-32(17(23)3)13-18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H2,27,28,30,33).

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

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea has a molecular weight of 499.47 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is sourced from PubChem (CID 19403636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).