1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

C26H29FN6OS — CID 19343810

About 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19343810) has the molecular formula C26H29FN6OS and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• PubChem CID: 19343810
• Molecular Formula: C26H29FN6OS
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.21
• IUPAC Name: 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• SMILES: COc1cccc(Cn2nc(C)c(NC(=S)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)c2C)c1
• InChI: InChI=1S/C26H29FN6OS/c1-16-24(18(3)32(30-16)14-20-9-11-22(27)12-10-20)28-26(35)29-25-17(2)31-33(19(25)4)15-21-7-6-8-23(13-21)34-5/h6-13H,14-15H2,1-5H3,(H2,28,29,35)
• InChIKey: NJYQURBGFJTPLS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 68.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19343810) is 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

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

The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is COc1cccc(Cn2nc(C)c(NC(=S)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)c2C)c1.

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

The InChIKey is NJYQURBGFJTPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6OS/c1-16-24(18(3)32(30-16)14-20-9-11-22(27)12-10-20)28-26(35)29-25-17(2)31-33(19(25)4)15-21-7-6-8-23(13-21)34-5/h6-13H,14-15H2,1-5H3,(H2,28,29,35).

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

1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 492.62 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19343810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).