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

C22H20ClFN6S — CID 19403479

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

1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (PubChem CID 19403479) has the molecular formula C22H20ClFN6S and a molecular weight of 454.96 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
• PubChem CID: 19403479
• Molecular Formula: C22H20ClFN6S
• Molecular Weight: 454.96 g/mol
• Exact Mass: 454.11
• IUPAC Name: 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
• SMILES: Cc1cc(NC(=S)Nc2cnn(Cc3cccc(Cl)c3)c2)nn1Cc1ccccc1F
• InChI: InChI=1S/C22H20ClFN6S/c1-15-9-21(28-30(15)13-17-6-2-3-8-20(17)24)27-22(31)26-19-11-25-29(14-19)12-16-5-4-7-18(23)10-16/h2-11,14H,12-13H2,1H3,(H2,26,27,28,31)
• InChIKey: ULXLQLUJHVFMQW-UHFFFAOYSA-N
• XLogP: 5.09
• 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	454.96
LogP ≤ 5	5.09
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]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?

The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (CID 19403479) is 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.

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

The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is Cc1cc(NC(=S)Nc2cnn(Cc3cccc(Cl)c3)c2)nn1Cc1ccccc1F.

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

The InChIKey is ULXLQLUJHVFMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6S/c1-15-9-21(28-30(15)13-17-6-2-3-8-20(17)24)27-22(31)26-19-11-25-29(14-19)12-16-5-4-7-18(23)10-16/h2-11,14H,12-13H2,1H3,(H2,26,27,28,31).

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

1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea has a molecular weight of 454.96 g/mol, XLogP of 5.09, 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]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is sourced from PubChem (CID 19403479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).