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

C24H25ClN6S — CID 19395136

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

1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19395136) has the molecular formula C24H25ClN6S and a molecular weight of 465.03 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19395136
• Molecular Formula: C24H25ClN6S
• Molecular Weight: 465.03 g/mol
• Exact Mass: 464.15
• IUPAC Name: 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
• SMILES: Cc1ccccc1Cn1nc(C)c(NC(=S)Nc2ccn(Cc3ccccc3Cl)n2)c1C
• InChI: InChI=1S/C24H25ClN6S/c1-16-8-4-5-9-19(16)15-31-18(3)23(17(2)28-31)27-24(32)26-22-12-13-30(29-22)14-20-10-6-7-11-21(20)25/h4-13H,14-15H2,1-3H3,(H2,26,27,29,32)
• InChIKey: GAEKIXAYRBMBEW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.03
LogP ≤ 5	5.56
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-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (CID 19395136) is 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.

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

The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is Cc1ccccc1Cn1nc(C)c(NC(=S)Nc2ccn(Cc3ccccc3Cl)n2)c1C.

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

The InChIKey is GAEKIXAYRBMBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6S/c1-16-8-4-5-9-19(16)15-31-18(3)23(17(2)28-31)27-24(32)26-22-12-13-30(29-22)14-20-10-6-7-11-21(20)25/h4-13H,14-15H2,1-3H3,(H2,26,27,29,32).

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

1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 465.03 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19395136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).