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

C26H27ClF3N3O5S — CID 11685700

IUPAC[4-[1-(2-chlorophenyl)-3-(cyclohexylcarbamoyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESO=C(NC1CCCCC1)c1nn(-c2ccccc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C26H27ClF3N3O5S/c27-21-8-4-5-9-22(21)33-24(20(16-34)23(32-33)25(35)31-18-6-2-1-3-7-18)17-10-12-19(13-11-17)38-39(36,37)15-14-26(28,29)30/h4-5,8-13,18,34H,1-3,6-7,14-16H2,(H,31,35)
InChIKeyZDOXUVXVGJESHJ-UHFFFAOYSA-N
MW586.03 g/mol
LogP5.41
Rot. Bonds9

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

[4-[1-(2-chlorophenyl)-3-(cyclohexylcarbamoyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 11685700) has the molecular formula C26H27ClF3N3O5S and a molecular weight of 586.03 g/mol. Its IUPAC name is [4-[1-(2-chlorophenyl)-3-(cyclohexylcarbamoyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name[4-[1-(2-chlorophenyl)-3-(cyclohexylcarbamoyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
PubChem CID11685700
Molecular FormulaC26H27ClF3N3O5S
Molecular Weight586.03 g/mol
Exact Mass585.13
IUPAC Name[4-[1-(2-chlorophenyl)-3-(cyclohexylcarbamoyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESO=C(NC1CCCCC1)c1nn(-c2ccccc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C26H27ClF3N3O5S/c27-21-8-4-5-9-22(21)33-24(20(16-34)23(32-33)25(35)31-18-6-2-1-3-7-18)17-10-12-19(13-11-17)38-39(36,37)15-14-26(28,29)30/h4-5,8-13,18,34H,1-3,6-7,14-16H2,(H,31,35)
InChIKeyZDOXUVXVGJESHJ-UHFFFAOYSA-N
XLogP5.41
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.03
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-chlorophenyl)-3-(cyclohexylcarbamoyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The IUPAC name of [4-[1-(2-chlorophenyl)-3-(cyclohexylcarbamoyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 11685700) is [4-[1-(2-chlorophenyl)-3-(cyclohexylcarbamoyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.
What is the SMILES notation for [4-[1-(2-chlorophenyl)-3-(cyclohexylcarbamoyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The canonical SMILES for [4-[1-(2-chlorophenyl)-3-(cyclohexylcarbamoyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is O=C(NC1CCCCC1)c1nn(-c2ccccc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO.
What is the InChIKey of [4-[1-(2-chlorophenyl)-3-(cyclohexylcarbamoyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The InChIKey is ZDOXUVXVGJESHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O5S/c27-21-8-4-5-9-22(21)33-24(20(16-34)23(32-33)25(35)31-18-6-2-1-3-7-18)17-10-12-19(13-11-17)38-39(36,37)15-14-26(28,29)30/h4-5,8-13,18,34H,1-3,6-7,14-16H2,(H,31,35).
What are the key properties of [4-[1-(2-chlorophenyl)-3-(cyclohexylcarbamoyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
[4-[1-(2-chlorophenyl)-3-(cyclohexylcarbamoyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 586.03 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-chlorophenyl)-3-(cyclohexylcarbamoyl)-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 11685700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).