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

C23H22ClFN6S — CID 19405511

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

1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19405511) has the molecular formula C23H22ClFN6S and a molecular weight of 468.99 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
• PubChem CID: 19405511
• Molecular Formula: C23H22ClFN6S
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.13
• IUPAC Name: 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
• SMILES: Cc1ccccc1Cn1ccc(NC(=S)Nc2cc(C)n(Cc3ccc(F)cc3Cl)n2)n1
• InChI: InChI=1S/C23H22ClFN6S/c1-15-5-3-4-6-17(15)13-30-10-9-21(28-30)26-23(32)27-22-11-16(2)31(29-22)14-18-7-8-19(25)12-20(18)24/h3-12H,13-14H2,1-2H3,(H2,26,27,28,29,32)
• InChIKey: RFUKESIGGRMQLR-UHFFFAOYSA-N
• XLogP: 5.39
• 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	468.99
LogP ≤ 5	5.39
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]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?

The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (CID 19405511) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.

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

The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is Cc1ccccc1Cn1ccc(NC(=S)Nc2cc(C)n(Cc3ccc(F)cc3Cl)n2)n1.

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

The InChIKey is RFUKESIGGRMQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6S/c1-15-5-3-4-6-17(15)13-30-10-9-21(28-30)26-23(32)27-22-11-16(2)31(29-22)14-18-7-8-19(25)12-20(18)24/h3-12H,13-14H2,1-2H3,(H2,26,27,28,29,32).

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

1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 468.99 g/mol, XLogP of 5.39, 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]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19405511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).