1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea

C29H26Cl2N6S — CID 19325036

About 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea

1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea (PubChem CID 19325036) has the molecular formula C29H26Cl2N6S and a molecular weight of 561.54 g/mol. Its IUPAC name is 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
• PubChem CID: 19325036
• Molecular Formula: C29H26Cl2N6S
• Molecular Weight: 561.54 g/mol
• Exact Mass: 560.13
• IUPAC Name: 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
• SMILES: Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1
• InChI: InChI=1S/C29H26Cl2N6S/c1-19-27(20(2)36(34-19)17-21-13-14-25(30)26(31)15-21)33-29(38)32-16-23-18-37(24-11-7-4-8-12-24)35-28(23)22-9-5-3-6-10-22/h3-15,18H,16-17H2,1-2H3,(H2,32,33,38)
• InChIKey: OQKZXEREHIXBGK-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	7.19
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-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea?

The IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea (CID 19325036) is 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea.

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

The canonical SMILES for 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1.

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

The InChIKey is OQKZXEREHIXBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N6S/c1-19-27(20(2)36(34-19)17-21-13-14-25(30)26(31)15-21)33-29(38)32-16-23-18-37(24-11-7-4-8-12-24)35-28(23)22-9-5-3-6-10-22/h3-15,18H,16-17H2,1-2H3,(H2,32,33,38).

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

1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea has a molecular weight of 561.54 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19325036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).