1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

C23H23ClN6S — CID 19342659

About 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19342659) has the molecular formula C23H23ClN6S and a molecular weight of 451.00 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• PubChem CID: 19342659
• Molecular Formula: C23H23ClN6S
• Molecular Weight: 451.00 g/mol
• Exact Mass: 450.14
• IUPAC Name: 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• SMILES: Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=S)Nc1cnn(Cc2ccccc2)c1
• InChI: InChI=1S/C23H23ClN6S/c1-16-22(17(2)30(28-16)14-19-10-6-7-11-21(19)24)27-23(31)26-20-12-25-29(15-20)13-18-8-4-3-5-9-18/h3-12,15H,13-14H2,1-2H3,(H2,26,27,31)
• InChIKey: XYKYKLAPFMDPIE-UHFFFAOYSA-N
• XLogP: 5.26
• 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	451.00
LogP ≤ 5	5.26
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-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19342659) is 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=S)Nc1cnn(Cc2ccccc2)c1.

What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The InChIKey is XYKYKLAPFMDPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6S/c1-16-22(17(2)30(28-16)14-19-10-6-7-11-21(19)24)27-23(31)26-20-12-25-29(15-20)13-18-8-4-3-5-9-18/h3-12,15H,13-14H2,1-2H3,(H2,26,27,31).

What are the key properties of 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 451.00 g/mol, XLogP of 5.26, 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-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19342659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).