1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

C23H25F3N4O3 — CID 42874292

About 1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 42874292) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 42874292
• Molecular Formula: C23H25F3N4O3
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.19
• IUPAC Name: 1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc(-c2n[nH]c(CC(C)C)c2NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC
• InChI: InChI=1S/C23H25F3N4O3/c1-13(2)11-17-21(20(30-29-17)14-5-10-18(32-3)19(12-14)33-4)28-22(31)27-16-8-6-15(7-9-16)23(24,25)26/h5-10,12-13H,11H2,1-4H3,(H,29,30)(H2,27,28,31)
• InChIKey: GYQJHAQBFALQGL-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 88.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 42874292) is 1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is COc1ccc(-c2n[nH]c(CC(C)C)c2NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC.

What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is GYQJHAQBFALQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-13(2)11-17-21(20(30-29-17)14-5-10-18(32-3)19(12-14)33-4)28-22(31)27-16-8-6-15(7-9-16)23(24,25)26/h5-10,12-13H,11H2,1-4H3,(H,29,30)(H2,27,28,31).

What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 462.47 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42874292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).