1-(2-methoxyethyl)-1-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea

C28H30F3N5O4 — CID 98408619

About 1-(2-methoxyethyl)-1-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea

1-(2-methoxyethyl)-1-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 98408619) has the molecular formula C28H30F3N5O4 and a molecular weight of 557.57 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)-1-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 98408619
• Molecular Formula: C28H30F3N5O4
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.22
• IUPAC Name: 1-(2-methoxyethyl)-1-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccccc1OC)C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H30F3N5O4/c1-34-14-6-8-23(34)22-17-24(21-7-4-5-9-25(21)40-3)36(33-22)26(37)18-35(15-16-39-2)27(38)32-20-12-10-19(11-13-20)28(29,30)31/h4-14,24H,15-18H2,1-3H3,(H,32,38)/t24-/m0/s1
• InChIKey: INFPPLPNARITHE-DEOSSOPVSA-N
• XLogP: 4.91
• TPSA: 88.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2-methoxyethyl)-1-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 98408619) is 1-(2-methoxyethyl)-1-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-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-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-(2-methoxyethyl)-1-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea is COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccccc1OC)C(=O)Nc1ccc(C(F)(F)F)cc1.

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

The InChIKey is INFPPLPNARITHE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30F3N5O4/c1-34-14-6-8-23(34)22-17-24(21-7-4-5-9-25(21)40-3)36(33-22)26(37)18-35(15-16-39-2)27(38)32-20-12-10-19(11-13-20)28(29,30)31/h4-14,24H,15-18H2,1-3H3,(H,32,38)/t24-/m0/s1.

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

1-(2-methoxyethyl)-1-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 557.57 g/mol, XLogP of 4.91, 9 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-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 98408619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).