1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea

C26H30F3N5O2 — CID 123158042

About 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea

1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea (PubChem CID 123158042) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea
• PubChem CID: 123158042
• Molecular Formula: C26H30F3N5O2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.24
• IUPAC Name: 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea
• SMILES: COCCN1CC(NC(=O)Nc2c(C)c(C)nn2-c2ccccc2)C(c2cccc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C26H30F3N5O2/c1-17-18(2)32-34(21-10-5-4-6-11-21)24(17)31-25(35)30-23-16-33(12-13-36-3)15-22(23)19-8-7-9-20(14-19)26(27,28)29/h4-11,14,22-23H,12-13,15-16H2,1-3H3,(H2,30,31,35)
• InChIKey: DRFZKRJMADWYSO-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea?

The IUPAC name of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea (CID 123158042) is 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea?

The canonical SMILES for 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea is COCCN1CC(NC(=O)Nc2c(C)c(C)nn2-c2ccccc2)C(c2cccc(C(F)(F)F)c2)C1.

What is the InChIKey of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea?

The InChIKey is DRFZKRJMADWYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-17-18(2)32-34(21-10-5-4-6-11-21)24(17)31-25(35)30-23-16-33(12-13-36-3)15-22(23)19-8-7-9-20(14-19)26(27,28)29/h4-11,14,22-23H,12-13,15-16H2,1-3H3,(H2,30,31,35).

What are the key properties of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea?

1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea has a molecular weight of 501.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 123158042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).