[4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

C26H26Cl2F3N3O5S — CID 11512857

About [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

[4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 11512857) has the molecular formula C26H26Cl2F3N3O5S and a molecular weight of 620.48 g/mol. Its IUPAC name is [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• PubChem CID: 11512857
• Molecular Formula: C26H26Cl2F3N3O5S
• Molecular Weight: 620.48 g/mol
• Exact Mass: 619.09
• IUPAC Name: [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• SMILES: O=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO
• InChI: InChI=1S/C26H26Cl2F3N3O5S/c27-17-8-11-22(21(28)14-17)34-24(20(15-35)23(33-34)25(36)32-18-4-2-1-3-5-18)16-6-9-19(10-7-16)39-40(37,38)13-12-26(29,30)31/h6-11,14,18,35H,1-5,12-13,15H2,(H,32,36)
• InChIKey: PJZVWZYMPMZJRJ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.48
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The IUPAC name of [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 11512857) is [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

What is the SMILES notation for [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The canonical SMILES for [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is O=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO.

What is the InChIKey of [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The InChIKey is PJZVWZYMPMZJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N3O5S/c27-17-8-11-22(21(28)14-17)34-24(20(15-35)23(33-34)25(36)32-18-4-2-1-3-5-18)16-6-9-19(10-7-16)39-40(37,38)13-12-26(29,30)31/h6-11,14,18,35H,1-5,12-13,15H2,(H,32,36).

What are the key properties of [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

[4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 620.48 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 11512857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).