2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid

C30H33N3O2 — CID 22171016

About 2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid

2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid (PubChem CID 22171016) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid
• PubChem CID: 22171016
• Molecular Formula: C30H33N3O2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.26
• IUPAC Name: 2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid
• SMILES: Cc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(N(C)C(C)C)cc2)cc1
• InChI: InChI=1S/C30H33N3O2/c1-20(2)32(5)26-15-11-23(12-16-26)29-19-25(31-33(29)27-13-9-21(3)10-14-27)18-28(30(34)35)24-8-6-7-22(4)17-24/h6-17,19-20,28H,18H2,1-5H3,(H,34,35)
• InChIKey: TXCUHCVMJIFQIS-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid?

The IUPAC name of 2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid (CID 22171016) is 2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid.

What is the SMILES notation for 2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid?

The canonical SMILES for 2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid is Cc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(N(C)C(C)C)cc2)cc1.

What is the InChIKey of 2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid?

The InChIKey is TXCUHCVMJIFQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-20(2)32(5)26-15-11-23(12-16-26)29-19-25(31-33(29)27-13-9-21(3)10-14-27)18-28(30(34)35)24-8-6-7-22(4)17-24/h6-17,19-20,28H,18H2,1-5H3,(H,34,35).

What are the key properties of 2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid?

2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid has a molecular weight of 467.61 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 22171016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).