1-(2-methoxyethyl)-1-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea

C25H25F3N4O3S2 — CID 98389630

About 1-(2-methoxyethyl)-1-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea

1-(2-methoxyethyl)-1-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 98389630) has the molecular formula C25H25F3N4O3S2 and a molecular weight of 550.63 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)-1-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 98389630
• Molecular Formula: C25H25F3N4O3S2
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.13
• IUPAC Name: 1-(2-methoxyethyl)-1-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1sccc1C)C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H25F3N4O3S2/c1-16-9-13-37-23(16)20-14-19(21-4-3-12-36-21)30-32(20)22(33)15-31(10-11-35-2)24(34)29-18-7-5-17(6-8-18)25(26,27)28/h3-9,12-13,20H,10-11,14-15H2,1-2H3,(H,29,34)/t20-/m1/s1
• InChIKey: PCWJCUHOCIVHRP-HXUWFJFHSA-N
• XLogP: 6.00
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(2-methoxyethyl)-1-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 98389630) is 1-(2-methoxyethyl)-1-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-(2-methoxyethyl)-1-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea is COCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1sccc1C)C(=O)Nc1ccc(C(F)(F)F)cc1.

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

The InChIKey is PCWJCUHOCIVHRP-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25F3N4O3S2/c1-16-9-13-37-23(16)20-14-19(21-4-3-12-36-21)30-32(20)22(33)15-31(10-11-35-2)24(34)29-18-7-5-17(6-8-18)25(26,27)28/h3-9,12-13,20H,10-11,14-15H2,1-2H3,(H,29,34)/t20-/m1/s1.

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

1-(2-methoxyethyl)-1-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 550.63 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)-1-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 98389630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).