1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea

C30H30F4N4O5 — CID 83274124

About 1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea

1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 83274124) has the molecular formula C30H30F4N4O5 and a molecular weight of 602.59 g/mol. Its IUPAC name is 1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 83274124
• Molecular Formula: C30H30F4N4O5
• Molecular Weight: 602.59 g/mol
• Exact Mass: 602.22
• IUPAC Name: 1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COCCN(CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(OC)c(OC)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H30F4N4O5/c1-41-15-14-37(29(40)35-23-11-7-21(8-12-23)30(32,33)34)18-28(39)38-25(20-6-13-26(42-2)27(16-20)43-3)17-24(36-38)19-4-9-22(31)10-5-19/h4-13,16,25H,14-15,17-18H2,1-3H3,(H,35,40)
• InChIKey: DSRUBSBFQQBGAD-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 92.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 83274124) is 1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea is COCCN(CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(OC)c(OC)c1)C(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is DSRUBSBFQQBGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N4O5/c1-41-15-14-37(29(40)35-23-11-7-21(8-12-23)30(32,33)34)18-28(39)38-25(20-6-13-26(42-2)27(16-20)43-3)17-24(36-38)19-4-9-22(31)10-5-19/h4-13,16,25H,14-15,17-18H2,1-3H3,(H,35,40).

What are the key properties of 1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea?

1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 602.59 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 83274124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).