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

C26H27Cl2F2N3O5S — CID 11671625

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

[4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] propane-1-sulfonate (PubChem CID 11671625) has the molecular formula C26H27Cl2F2N3O5S and a molecular weight of 602.49 g/mol. Its IUPAC name is [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] propane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] propane-1-sulfonate
• PubChem CID: 11671625
• Molecular Formula: C26H27Cl2F2N3O5S
• Molecular Weight: 602.49 g/mol
• Exact Mass: 601.10
• IUPAC Name: [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] propane-1-sulfonate
• SMILES: CCCS(=O)(=O)Oc1ccc(-c2c(CO)c(C(=O)NC3CCC(F)(F)CC3)nn2-c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C26H27Cl2F2N3O5S/c1-2-13-39(36,37)38-19-6-3-16(4-7-19)24-20(15-34)23(25(35)31-18-9-11-26(29,30)12-10-18)32-33(24)22-8-5-17(27)14-21(22)28/h3-8,14,18,34H,2,9-13,15H2,1H3,(H,31,35)
• InChIKey: HOPGKPMNKDIVFK-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.49
LogP ≤ 5	5.76
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-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] propane-1-sulfonate?

The IUPAC name of [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] propane-1-sulfonate (CID 11671625) is [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] propane-1-sulfonate.

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

The canonical SMILES for [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(-c2c(CO)c(C(=O)NC3CCC(F)(F)CC3)nn2-c2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is HOPGKPMNKDIVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2F2N3O5S/c1-2-13-39(36,37)38-19-6-3-16(4-7-19)24-20(15-34)23(25(35)31-18-9-11-26(29,30)12-10-18)32-33(24)22-8-5-17(27)14-21(22)28/h3-8,14,18,34H,2,9-13,15H2,1H3,(H,31,35).

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

[4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] propane-1-sulfonate has a molecular weight of 602.49 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] propane-1-sulfonate is sourced from PubChem (CID 11671625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).