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

C25H28F3N5O4 — CID 90155861

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

1-[3-(3-aminocyclobutyl)oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 90155861) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is 1-[3-(3-aminocyclobutyl)oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-(3-aminocyclobutyl)oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea
• PubChem CID: 90155861
• Molecular Formula: C25H28F3N5O4
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.21
• IUPAC Name: 1-[3-(3-aminocyclobutyl)oxy-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(OC3CC(N)C3)nn2-c2ccccc2)c1
• InChI: InChI=1S/C25H28F3N5O4/c1-15-22(33(19-6-4-3-5-7-19)32-23(15)36-20-11-18(29)12-20)31-24(34)30-13-17-10-16(14-35-2)8-9-21(17)37-25(26,27)28/h3-10,18,20H,11-14,29H2,1-2H3,(H2,30,31,34)
• InChIKey: IFUZBUCNNXYFIN-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-(3-aminocyclobutyl)oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea (CID 90155861) is 1-[3-(3-aminocyclobutyl)oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea.

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

The canonical SMILES for 1-[3-(3-aminocyclobutyl)oxy-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(OC3CC(N)C3)nn2-c2ccccc2)c1.

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

The InChIKey is IFUZBUCNNXYFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O4/c1-15-22(33(19-6-4-3-5-7-19)32-23(15)36-20-11-18(29)12-20)31-24(34)30-13-17-10-16(14-35-2)8-9-21(17)37-25(26,27)28/h3-10,18,20H,11-14,29H2,1-2H3,(H2,30,31,34).

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

1-[3-(3-aminocyclobutyl)oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 519.52 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-aminocyclobutyl)oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 90155861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).