1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea

C24H27F3N4O6 — CID 122530460

About 1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea

1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 122530460) has the molecular formula C24H27F3N4O6 and a molecular weight of 524.50 g/mol. Its IUPAC name is 1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea
• PubChem CID: 122530460
• Molecular Formula: C24H27F3N4O6
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.19
• IUPAC Name: 1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea
• SMILES: COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(OCC(O)CO)nn2-c2ccccc2)c1
• InChI: InChI=1S/C24H27F3N4O6/c1-15-21(31(18-6-4-3-5-7-18)30-22(15)36-14-19(33)12-32)29-23(34)28-11-17-10-16(13-35-2)8-9-20(17)37-24(25,26)27/h3-10,19,32-33H,11-14H2,1-2H3,(H2,28,29,34)
• InChIKey: JKAXGEPQFOQXGT-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 127.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea?

The IUPAC name of 1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea (CID 122530460) is 1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea.

What is the SMILES notation for 1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea?

The canonical SMILES for 1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea is COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(OCC(O)CO)nn2-c2ccccc2)c1.

What is the InChIKey of 1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea?

The InChIKey is JKAXGEPQFOQXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O6/c1-15-21(31(18-6-4-3-5-7-18)30-22(15)36-14-19(33)12-32)29-23(34)28-11-17-10-16(13-35-2)8-9-20(17)37-24(25,26)27/h3-10,19,32-33H,11-14H2,1-2H3,(H2,28,29,34).

What are the key properties of 1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea?

1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 524.50 g/mol, XLogP of 3.28, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 122530460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).