1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

C21H25Cl3N6S — CID 19334156

About 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19334156) has the molecular formula C21H25Cl3N6S and a molecular weight of 499.90 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• PubChem CID: 19334156
• Molecular Formula: C21H25Cl3N6S
• Molecular Weight: 499.90 g/mol
• Exact Mass: 498.09
• IUPAC Name: 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• SMILES: Cc1nn(CCCNC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c(C)c1Cl
• InChI: InChI=1S/C21H25Cl3N6S/c1-12-19(24)14(3)29(27-12)9-5-8-25-21(31)26-20-13(2)28-30(15(20)4)11-16-6-7-17(22)10-18(16)23/h6-7,10H,5,8-9,11H2,1-4H3,(H2,25,26,31)
• InChIKey: JYFIVCVSITYGIL-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.90
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The IUPAC name of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19334156) is 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

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

The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is Cc1nn(CCCNC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c(C)c1Cl.

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

The InChIKey is JYFIVCVSITYGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl3N6S/c1-12-19(24)14(3)29(27-12)9-5-8-25-21(31)26-20-13(2)28-30(15(20)4)11-16-6-7-17(22)10-18(16)23/h6-7,10H,5,8-9,11H2,1-4H3,(H2,25,26,31).

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

1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 499.90 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19334156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).