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

C28H31Cl2F3N4O4S — CID 11700223

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

[4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 11700223) has the molecular formula C28H31Cl2F3N4O4S and a molecular weight of 647.55 g/mol. Its IUPAC name is [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• PubChem CID: 11700223
• Molecular Formula: C28H31Cl2F3N4O4S
• Molecular Weight: 647.55 g/mol
• Exact Mass: 646.14
• IUPAC Name: [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• SMILES: CN(C)Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
• InChI: InChI=1S/C28H31Cl2F3N4O4S/c1-36(2)17-22-25(27(38)34-20-6-4-3-5-7-20)35-37(24-13-10-19(29)16-23(24)30)26(22)18-8-11-21(12-9-18)41-42(39,40)15-14-28(31,32)33/h8-13,16,20H,3-7,14-15,17H2,1-2H3,(H,34,38)
• InChIKey: FFCSFPXHHRVJAB-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.55
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
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-[(dimethylamino)methyl]pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The IUPAC name of [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 11700223) is [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

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

The canonical SMILES for [4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is CN(C)Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1.

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

The InChIKey is FFCSFPXHHRVJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2F3N4O4S/c1-36(2)17-22-25(27(38)34-20-6-4-3-5-7-20)35-37(24-13-10-19(29)16-23(24)30)26(22)18-8-11-21(12-9-18)41-42(39,40)15-14-28(31,32)33/h8-13,16,20H,3-7,14-15,17H2,1-2H3,(H,34,38).

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

[4-[3-(cyclohexylcarbamoyl)-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 647.55 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 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-[(dimethylamino)methyl]pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 11700223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).