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

C21H23ClN4O2S — CID 19677088

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

1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea (PubChem CID 19677088) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea
• PubChem CID: 19677088
• Molecular Formula: C21H23ClN4O2S
• Molecular Weight: 430.96 g/mol
• Exact Mass: 430.12
• IUPAC Name: 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea
• SMILES: COc1cc(NC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)cc(OC)c1
• InChI: InChI=1S/C21H23ClN4O2S/c1-13-20(14(2)26(25-13)12-15-5-7-16(22)8-6-15)24-21(29)23-17-9-18(27-3)11-19(10-17)28-4/h5-11H,12H2,1-4H3,(H2,23,24,29)
• InChIKey: NZEDVBHZMMCTGY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 60.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.96
LogP ≤ 5	5.03
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-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea?

The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea (CID 19677088) is 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea.

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

The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea is COc1cc(NC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)cc(OC)c1.

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

The InChIKey is NZEDVBHZMMCTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-13-20(14(2)26(25-13)12-15-5-7-16(22)8-6-15)24-21(29)23-17-9-18(27-3)11-19(10-17)28-4/h5-11H,12H2,1-4H3,(H2,23,24,29).

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

1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea has a molecular weight of 430.96 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 19677088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).