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

C21H17Cl2FN6S — CID 19401238

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

1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19401238) has the molecular formula C21H17Cl2FN6S and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19401238
• Molecular Formula: C21H17Cl2FN6S
• Molecular Weight: 475.38 g/mol
• Exact Mass: 474.06
• IUPAC Name: 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
• SMILES: Fc1cccc(Cn2cc(Cl)c(NC(=S)Nc3cnn(Cc4cccc(Cl)c4)c3)n2)c1
• InChI: InChI=1S/C21H17Cl2FN6S/c22-16-5-1-3-14(7-16)10-29-12-18(9-25-29)26-21(31)27-20-19(23)13-30(28-20)11-15-4-2-6-17(24)8-15/h1-9,12-13H,10-11H2,(H2,26,27,28,31)
• InChIKey: IURWMSRXLOAJLU-UHFFFAOYSA-N
• XLogP: 5.43
• 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	475.38
LogP ≤ 5	5.43
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-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19401238) is 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea.

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

The canonical SMILES for 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea is Fc1cccc(Cn2cc(Cl)c(NC(=S)Nc3cnn(Cc4cccc(Cl)c4)c3)n2)c1.

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

The InChIKey is IURWMSRXLOAJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN6S/c22-16-5-1-3-14(7-16)10-29-12-18(9-25-29)26-21(31)27-20-19(23)13-30(28-20)11-15-4-2-6-17(24)8-15/h1-9,12-13H,10-11H2,(H2,26,27,28,31).

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

1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 475.38 g/mol, XLogP of 5.43, 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-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19401238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).