1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

C25H26ClFN6O2S — CID 19447753

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19447753) 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-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• PubChem CID: 19447753
• 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-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• SMILES: COc1ccc(Cn2nc(C)c(NC(=S)Nc3ccn(Cc4c(F)cccc4Cl)n3)c2C)cc1OC
• InChI: InChI=1S/C25H26ClFN6O2S/c1-15-24(16(2)33(30-15)13-17-8-9-21(34-3)22(12-17)35-4)29-25(36)28-23-10-11-32(31-23)14-18-19(26)6-5-7-20(18)27/h5-12H,13-14H2,1-4H3,(H2,28,29,31,36)
• InChIKey: RCMQFJOTKNUUSB-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 78.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	5.41
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-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19447753) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is COc1ccc(Cn2nc(C)c(NC(=S)Nc3ccn(Cc4c(F)cccc4Cl)n3)c2C)cc1OC.

What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

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

What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 529.04 g/mol, XLogP of 5.41, 8 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-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19447753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).