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

C21H17Cl3N6S — CID 19399525

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

1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19399525) has the molecular formula C21H17Cl3N6S and a molecular weight of 491.84 g/mol. Its IUPAC name is 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19399525
• Molecular Formula: C21H17Cl3N6S
• Molecular Weight: 491.84 g/mol
• Exact Mass: 490.03
• IUPAC Name: 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
• SMILES: S=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)Nc1nn(Cc2ccccc2)cc1Cl
• InChI: InChI=1S/C21H17Cl3N6S/c22-16-7-6-15(18(23)8-16)11-29-12-17(9-25-29)26-21(31)27-20-19(24)13-30(28-20)10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H2,26,27,28,31)
• InChIKey: PNSLJLRWYHAEPV-UHFFFAOYSA-N
• XLogP: 5.95
• 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	491.84
LogP ≤ 5	5.95
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-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19399525) is 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea.

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

The canonical SMILES for 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea is S=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)Nc1nn(Cc2ccccc2)cc1Cl.

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

The InChIKey is PNSLJLRWYHAEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N6S/c22-16-7-6-15(18(23)8-16)11-29-12-17(9-25-29)26-21(31)27-20-19(24)13-30(28-20)10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H2,26,27,28,31).

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

1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 491.84 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19399525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).