1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea

C22H20Cl2N6S — CID 19401494

About 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea

1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19401494) has the molecular formula C22H20Cl2N6S and a molecular weight of 471.42 g/mol. Its IUPAC name is 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19401494
• Molecular Formula: C22H20Cl2N6S
• Molecular Weight: 471.42 g/mol
• Exact Mass: 470.08
• IUPAC Name: 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
• SMILES: Cc1ccccc1Cn1cc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3)cc2Cl)cn1
• InChI: InChI=1S/C22H20Cl2N6S/c1-15-4-2-3-5-17(15)12-29-13-19(10-25-29)26-22(31)27-21-20(24)14-30(28-21)11-16-6-8-18(23)9-7-16/h2-10,13-14H,11-12H2,1H3,(H2,26,27,28,31)
• InChIKey: WECXRMNZOMWPGW-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.42
LogP ≤ 5	5.60
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-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (CID 19401494) is 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.

What is the SMILES notation for 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?

The canonical SMILES for 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is Cc1ccccc1Cn1cc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3)cc2Cl)cn1.

What is the InChIKey of 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?

The InChIKey is WECXRMNZOMWPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6S/c1-15-4-2-3-5-17(15)12-29-13-19(10-25-29)26-22(31)27-21-20(24)14-30(28-21)11-16-6-8-18(23)9-7-16/h2-10,13-14H,11-12H2,1H3,(H2,26,27,28,31).

What are the key properties of 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?

1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 471.42 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19401494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).