2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid

C22H24F3N7O3S — CID 145315576

About 2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid

2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid (PubChem CID 145315576) has the molecular formula C22H24F3N7O3S and a molecular weight of 523.54 g/mol. Its IUPAC name is 2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid
• PubChem CID: 145315576
• Molecular Formula: C22H24F3N7O3S
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.16
• IUPAC Name: 2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid
• SMILES: CSNc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3-c3ccn(CC(=O)O)n3)CC2)n1
• InChI: InChI=1S/C22H24F3N7O3S/c1-36-28-19-5-7-32(27-19)21(35)30-10-8-29(9-11-30)13-15-2-3-16(22(23,24)25)12-17(15)18-4-6-31(26-18)14-20(33)34/h2-7,12H,8-11,13-14H2,1H3,(H,27,28)(H,33,34)
• InChIKey: HFRYRTFNLMEEFP-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 108.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid (CID 145315576) is 2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid is CSNc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3-c3ccn(CC(=O)O)n3)CC2)n1.

What is the InChIKey of 2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid?

The InChIKey is HFRYRTFNLMEEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O3S/c1-36-28-19-5-7-32(27-19)21(35)30-10-8-29(9-11-30)13-15-2-3-16(22(23,24)25)12-17(15)18-4-6-31(26-18)14-20(33)34/h2-7,12H,8-11,13-14H2,1H3,(H,27,28)(H,33,34).

What are the key properties of 2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid?

2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid has a molecular weight of 523.54 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 145315576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).