1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea

C25H26ClFN6O2S — CID 19344223

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19344223) has the molecular formula C25H26ClFN6O2S and a molecular weight of 529.04 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19344223
• Molecular Formula: C25H26ClFN6O2S
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.15
• IUPAC Name: 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea
• SMILES: CCOc1ccc(Cn2cc(NC(=S)Nc3ccn(Cc4c(F)cccc4Cl)n3)cn2)cc1OCC
• InChI: InChI=1S/C25H26ClFN6O2S/c1-3-34-22-9-8-17(12-23(22)35-4-2)14-33-15-18(13-28-33)29-25(36)30-24-10-11-32(31-24)16-19-20(26)6-5-7-21(19)27/h5-13,15H,3-4,14,16H2,1-2H3,(H2,29,30,31,36)
• InChIKey: PWJBZVBGRJYCAQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 78.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	5.57
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-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea (CID 19344223) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea.

What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea?

The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea is CCOc1ccc(Cn2cc(NC(=S)Nc3ccn(Cc4c(F)cccc4Cl)n3)cn2)cc1OCC.

What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea?

The InChIKey is PWJBZVBGRJYCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O2S/c1-3-34-22-9-8-17(12-23(22)35-4-2)14-33-15-18(13-28-33)29-25(36)30-24-10-11-32(31-24)16-19-20(26)6-5-7-21(19)27/h5-13,15H,3-4,14,16H2,1-2H3,(H2,29,30,31,36).

What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea?

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 529.04 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19344223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).