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

C22H19Cl3N6S — CID 19403561

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

1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19403561) has the molecular formula C22H19Cl3N6S and a molecular weight of 505.86 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19403561
• Molecular Formula: C22H19Cl3N6S
• Molecular Weight: 505.86 g/mol
• Exact Mass: 504.05
• IUPAC Name: 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
• SMILES: Cc1cc(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)nn1Cc1cccc(Cl)c1
• InChI: InChI=1S/C22H19Cl3N6S/c1-14-7-21(29-31(14)11-15-3-2-4-17(23)8-15)28-22(32)27-19-10-26-30(13-19)12-16-5-6-18(24)9-20(16)25/h2-10,13H,11-12H2,1H3,(H2,27,28,29,32)
• InChIKey: XKFPSSZGFHULKO-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.86
LogP ≤ 5	6.25
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-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19403561) is 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea.

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

The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea is Cc1cc(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)nn1Cc1cccc(Cl)c1.

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

The InChIKey is XKFPSSZGFHULKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N6S/c1-14-7-21(29-31(14)11-15-3-2-4-17(23)8-15)28-22(32)27-19-10-26-30(13-19)12-16-5-6-18(24)9-20(16)25/h2-10,13H,11-12H2,1H3,(H2,27,28,29,32).

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

1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 505.86 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19403561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).