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

C24H24ClFN6S — CID 19343971

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

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19343971) has the molecular formula C24H24ClFN6S and a molecular weight of 483.02 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19343971
• Molecular Formula: C24H24ClFN6S
• Molecular Weight: 483.02 g/mol
• Exact Mass: 482.15
• IUPAC Name: 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
• SMILES: Cc1ccccc1Cn1nc(C)c(NC(=S)Nc2cnn(Cc3ccc(F)cc3Cl)c2)c1C
• InChI: InChI=1S/C24H24ClFN6S/c1-15-6-4-5-7-18(15)13-32-17(3)23(16(2)30-32)29-24(33)28-21-11-27-31(14-21)12-19-8-9-20(26)10-22(19)25/h4-11,14H,12-13H2,1-3H3,(H2,28,29,33)
• InChIKey: QQIGRJHLDBUXNF-UHFFFAOYSA-N
• XLogP: 5.70
• 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	483.02
LogP ≤ 5	5.70
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-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (CID 19343971) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.

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

The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is Cc1ccccc1Cn1nc(C)c(NC(=S)Nc2cnn(Cc3ccc(F)cc3Cl)c2)c1C.

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

The InChIKey is QQIGRJHLDBUXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6S/c1-15-6-4-5-7-18(15)13-32-17(3)23(16(2)30-32)29-24(33)28-21-11-27-31(14-21)12-19-8-9-20(26)10-22(19)25/h4-11,14H,12-13H2,1-3H3,(H2,28,29,33).

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

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 483.02 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19343971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).