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

C26H26Cl2F3N3O6S — CID 11686010

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

[4-[1-(2,4-dichlorophenyl)-3-[(2-hydroxycyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 11686010) has the molecular formula C26H26Cl2F3N3O6S and a molecular weight of 636.48 g/mol. Its IUPAC name is [4-[1-(2,4-dichlorophenyl)-3-[(2-hydroxycyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[1-(2,4-dichlorophenyl)-3-[(2-hydroxycyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• PubChem CID: 11686010
• Molecular Formula: C26H26Cl2F3N3O6S
• Molecular Weight: 636.48 g/mol
• Exact Mass: 635.09
• IUPAC Name: [4-[1-(2,4-dichlorophenyl)-3-[(2-hydroxycyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• SMILES: O=C(NC1CCCCC1O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO
• InChI: InChI=1S/C26H26Cl2F3N3O6S/c27-16-7-10-21(19(28)13-16)34-24(15-5-8-17(9-6-15)40-41(38,39)12-11-26(29,30)31)18(14-35)23(33-34)25(37)32-20-3-1-2-4-22(20)36/h5-10,13,20,22,35-36H,1-4,11-12,14H2,(H,32,37)
• InChIKey: AFPAQHNTVNXQCB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.48
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[1-(2,4-dichlorophenyl)-3-[(2-hydroxycyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 11686010) is [4-[1-(2,4-dichlorophenyl)-3-[(2-hydroxycyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

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

The canonical SMILES for [4-[1-(2,4-dichlorophenyl)-3-[(2-hydroxycyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is O=C(NC1CCCCC1O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO.

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

The InChIKey is AFPAQHNTVNXQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N3O6S/c27-16-7-10-21(19(28)13-16)34-24(15-5-8-17(9-6-15)40-41(38,39)12-11-26(29,30)31)18(14-35)23(33-34)25(37)32-20-3-1-2-4-22(20)36/h5-10,13,20,22,35-36H,1-4,11-12,14H2,(H,32,37).

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

[4-[1-(2,4-dichlorophenyl)-3-[(2-hydroxycyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 636.48 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(2,4-dichlorophenyl)-3-[(2-hydroxycyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 11686010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).