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

C26H27ClF3N3O6S — CID 11642888

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

[4-[1-(2-chlorophenyl)-3-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 11642888) has the molecular formula C26H27ClF3N3O6S and a molecular weight of 602.03 g/mol. Its IUPAC name is [4-[1-(2-chlorophenyl)-3-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[1-(2-chlorophenyl)-3-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• PubChem CID: 11642888
• Molecular Formula: C26H27ClF3N3O6S
• Molecular Weight: 602.03 g/mol
• Exact Mass: 601.13
• IUPAC Name: [4-[1-(2-chlorophenyl)-3-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• SMILES: O=C(N[C@@H]1CCCC[C@@H]1O)c1nn(-c2ccccc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO
• InChI: InChI=1S/C26H27ClF3N3O6S/c27-19-5-1-3-7-21(19)33-24(16-9-11-17(12-10-16)39-40(37,38)14-13-26(28,29)30)18(15-34)23(32-33)25(36)31-20-6-2-4-8-22(20)35/h1,3,5,7,9-12,20,22,34-35H,2,4,6,8,13-15H2,(H,31,36)/t20-,22+/m1/s1
• InChIKey: FTFUKIKYUFIFBP-IRLDBZIGSA-N
• XLogP: 4.38
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.03
LogP ≤ 5	4.38
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-chlorophenyl)-3-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The IUPAC name of [4-[1-(2-chlorophenyl)-3-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 11642888) is [4-[1-(2-chlorophenyl)-3-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

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

The canonical SMILES for [4-[1-(2-chlorophenyl)-3-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is O=C(N[C@@H]1CCCC[C@@H]1O)c1nn(-c2ccccc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO.

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

The InChIKey is FTFUKIKYUFIFBP-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H27ClF3N3O6S/c27-19-5-1-3-7-21(19)33-24(16-9-11-17(12-10-16)39-40(37,38)14-13-26(28,29)30)18(15-34)23(32-33)25(36)31-20-6-2-4-8-22(20)35/h1,3,5,7,9-12,20,22,34-35H,2,4,6,8,13-15H2,(H,31,36)/t20-,22+/m1/s1.

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

[4-[1-(2-chlorophenyl)-3-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 602.03 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(2-chlorophenyl)-3-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 11642888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).