1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea

C25H27FN6O2S — CID 19344215

About 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea

1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19344215) has the molecular formula C25H27FN6O2S and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
• PubChem CID: 19344215
• Molecular Formula: C25H27FN6O2S
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.19
• IUPAC Name: 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
• SMILES: CCOc1ccc(Cn2cc(NC(=S)Nc3ccn(Cc4ccccc4F)n3)cn2)cc1OCC
• InChI: InChI=1S/C25H27FN6O2S/c1-3-33-22-10-9-18(13-23(22)34-4-2)15-32-17-20(14-27-32)28-25(35)29-24-11-12-31(30-24)16-19-7-5-6-8-21(19)26/h5-14,17H,3-4,15-16H2,1-2H3,(H2,28,29,30,35)
• InChIKey: ZJURHXWFQNRDHW-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 78.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?

The IUPAC name of 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19344215) is 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea.

What is the SMILES notation for 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?

The canonical SMILES for 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea is CCOc1ccc(Cn2cc(NC(=S)Nc3ccn(Cc4ccccc4F)n3)cn2)cc1OCC.

What is the InChIKey of 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?

The InChIKey is ZJURHXWFQNRDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S/c1-3-33-22-10-9-18(13-23(22)34-4-2)15-32-17-20(14-27-32)28-25(35)29-24-11-12-31(30-24)16-19-7-5-6-8-21(19)26/h5-14,17H,3-4,15-16H2,1-2H3,(H2,28,29,30,35).

What are the key properties of 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?

1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 494.60 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19344215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).