1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea

C21H18Cl2N6S — CID 19397386

About 1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea

1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19397386) has the molecular formula C21H18Cl2N6S and a molecular weight of 457.39 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
• PubChem CID: 19397386
• Molecular Formula: C21H18Cl2N6S
• Molecular Weight: 457.39 g/mol
• Exact Mass: 456.07
• IUPAC Name: 1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
• SMILES: S=C(Nc1cnn(Cc2ccccc2)c1)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C21H18Cl2N6S/c22-17-7-6-16(19(23)10-17)13-28-9-8-20(27-28)26-21(30)25-18-11-24-29(14-18)12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H2,25,26,27,30)
• InChIKey: FFGVCOXINZBYAJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.39
LogP ≤ 5	5.29
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-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?

The IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19397386) is 1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea.

What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?

The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea is S=C(Nc1cnn(Cc2ccccc2)c1)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1.

What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?

The InChIKey is FFGVCOXINZBYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6S/c22-17-7-6-16(19(23)10-17)13-28-9-8-20(27-28)26-21(30)25-18-11-24-29(14-18)12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H2,25,26,27,30).

What are the key properties of 1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?

1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 457.39 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19397386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).