2-[2-(2-chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C26H28ClF6N5O3S — CID 118431688

About 2-[2-(2-chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2-(2-chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118431688) has the molecular formula C26H28ClF6N5O3S and a molecular weight of 640.05 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[2-(2-chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 118431688
• Molecular Formula: C26H28ClF6N5O3S
• Molecular Weight: 640.05 g/mol
• Exact Mass: 639.15
• IUPAC Name: 2-[2-(2-chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: O=S(=O)(N1CCCC1)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1
• InChI: InChI=1S/C26H28ClF6N5O3S/c27-20-5-1-2-6-21(20)38-22(17-23(34-38)24(39,25(28,29)30)26(31,32)33)18-7-9-19(10-8-18)35-13-15-37(16-14-35)42(40,41)36-11-3-4-12-36/h1-2,5-10,22,39H,3-4,11-17H2
• InChIKey: LQCNJEGDGGYPRU-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 79.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.05
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 2-[2-(2-chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118431688) is 2-[2-(2-chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

What is the SMILES notation for 2-[2-(2-chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The canonical SMILES for 2-[2-(2-chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is O=S(=O)(N1CCCC1)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1.

What is the InChIKey of 2-[2-(2-chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The InChIKey is LQCNJEGDGGYPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF6N5O3S/c27-20-5-1-2-6-21(20)38-22(17-23(34-38)24(39,25(28,29)30)26(31,32)33)18-7-9-19(10-8-18)35-13-15-37(16-14-35)42(40,41)36-11-3-4-12-36/h1-2,5-10,22,39H,3-4,11-17H2.

What are the key properties of 2-[2-(2-chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

2-[2-(2-chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 640.05 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118431688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).