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

C23H23ClF6N4O3S — CID 118431719

IUPAC2-[2-(2-chlorophenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C23H23ClF6N4O3S/c1-38(36,37)33-12-10-32(11-13-33)16-8-6-15(7-9-16)19-14-20(21(35,22(25,26)27)23(28,29)30)31-34(19)18-5-3-2-4-17(18)24/h2-9,19,35H,10-14H2,1H3
InChIKeyZDCKVUFBKJYSPT-UHFFFAOYSA-N
MW584.97 g/mol
LogP4.58
Rot. Bonds5

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

2-[2-(2-chlorophenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118431719) has the molecular formula C23H23ClF6N4O3S and a molecular weight of 584.97 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118431719
Molecular FormulaC23H23ClF6N4O3S
Molecular Weight584.97 g/mol
Exact Mass584.11
IUPAC Name2-[2-(2-chlorophenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C23H23ClF6N4O3S/c1-38(36,37)33-12-10-32(11-13-33)16-8-6-15(7-9-16)19-14-20(21(35,22(25,26)27)23(28,29)30)31-34(19)18-5-3-2-4-17(18)24/h2-9,19,35H,10-14H2,1H3
InChIKeyZDCKVUFBKJYSPT-UHFFFAOYSA-N
XLogP4.58
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.97
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-3-[4-(4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118431719) is 2-[2-(2-chlorophenyl)-3-[4-(4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-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-methylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CS(=O)(=O)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-methylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is ZDCKVUFBKJYSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF6N4O3S/c1-38(36,37)33-12-10-32(11-13-33)16-8-6-15(7-9-16)19-14-20(21(35,22(25,26)27)23(28,29)30)31-34(19)18-5-3-2-4-17(18)24/h2-9,19,35H,10-14H2,1H3.
What are the key properties of 2-[2-(2-chlorophenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-(2-chlorophenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 584.97 g/mol, XLogP of 4.58, 5 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-methylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118431719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).