3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

C26H20F3N3O4 — CID 90093914

About 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 90093914) has the molecular formula C26H20F3N3O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
• PubChem CID: 90093914
• Molecular Formula: C26H20F3N3O4
• Molecular Weight: 495.46 g/mol
• Exact Mass: 495.14
• IUPAC Name: 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
• SMILES: O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C26H20F3N3O4/c27-26(28,29)19-12-10-17(11-13-19)16-6-8-18(9-7-16)21(15-24(34)35)30-25(36)22-14-23(33)32(31-22)20-4-2-1-3-5-20/h1-14,21,31H,15H2,(H,30,36)(H,34,35)
• InChIKey: WKHOKBVQJFGTSW-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 104.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.46
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?

The IUPAC name of 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 90093914) is 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?

The canonical SMILES for 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?

The InChIKey is WKHOKBVQJFGTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4/c27-26(28,29)19-12-10-17(11-13-19)16-6-8-18(9-7-16)21(15-24(34)35)30-25(36)22-14-23(33)32(31-22)20-4-2-1-3-5-20/h1-14,21,31H,15H2,(H,30,36)(H,34,35).

What are the key properties of 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?

3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 495.46 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 90093914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).