1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea

C21H21ClF2N4O2 — CID 70816892

About 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea (PubChem CID 70816892) has the molecular formula C21H21ClF2N4O2 and a molecular weight of 434.87 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
• PubChem CID: 70816892
• Molecular Formula: C21H21ClF2N4O2
• Molecular Weight: 434.87 g/mol
• Exact Mass: 434.13
• IUPAC Name: 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
• SMILES: CC(C)(C)c1cc(CNC(=O)Nc2cc(F)c(O)c(F)c2)n(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C21H21ClF2N4O2/c1-21(2,3)18-10-15(28(27-18)14-6-4-5-12(22)7-14)11-25-20(30)26-13-8-16(23)19(29)17(24)9-13/h4-10,29H,11H2,1-3H3,(H2,25,26,30)
• InChIKey: LNVUHXYLPWKDKC-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.87
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea?

The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea (CID 70816892) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea.

What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea?

The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea is CC(C)(C)c1cc(CNC(=O)Nc2cc(F)c(O)c(F)c2)n(-c2cccc(Cl)c2)n1.

What is the InChIKey of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea?

The InChIKey is LNVUHXYLPWKDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2/c1-21(2,3)18-10-15(28(27-18)14-6-4-5-12(22)7-14)11-25-20(30)26-13-8-16(23)19(29)17(24)9-13/h4-10,29H,11H2,1-3H3,(H2,25,26,30).

What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea?

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea has a molecular weight of 434.87 g/mol, XLogP of 5.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea is sourced from PubChem (CID 70816892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).