2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid

C23H18ClF3N2O2S2 — CID 59631760

About 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid

2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid (PubChem CID 59631760) has the molecular formula C23H18ClF3N2O2S2 and a molecular weight of 510.99 g/mol. Its IUPAC name is 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid
• PubChem CID: 59631760
• Molecular Formula: C23H18ClF3N2O2S2
• Molecular Weight: 510.99 g/mol
• Exact Mass: 510.05
• IUPAC Name: 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid
• SMILES: CC(C)(C(=O)O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(Cl)s3)s2)c1
• InChI: InChI=1S/C23H18ClF3N2O2S2/c1-22(2,21(30)31)14-5-3-4-13(10-14)17-7-8-18(33-17)16-11-19(23(25,26)27)28-29(16)12-15-6-9-20(24)32-15/h3-11H,12H2,1-2H3,(H,30,31)
• InChIKey: NZAPOUPOTQDLBH-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.99
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid (CID 59631760) is 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(Cl)s3)s2)c1.

What is the InChIKey of 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid?

The InChIKey is NZAPOUPOTQDLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O2S2/c1-22(2,21(30)31)14-5-3-4-13(10-14)17-7-8-18(33-17)16-11-19(23(25,26)27)28-29(16)12-15-6-9-20(24)32-15/h3-11H,12H2,1-2H3,(H,30,31).

What are the key properties of 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid?

2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 510.99 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 59631760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).