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

C24H25ClF6N4O3S — CID 118431651

IUPAC2-[2-(2-chlorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCS(=O)(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C24H25ClF6N4O3S/c1-2-39(37,38)34-13-11-33(12-14-34)17-9-7-16(8-10-17)20-15-21(22(36,23(26,27)28)24(29,30)31)32-35(20)19-6-4-3-5-18(19)25/h3-10,20,36H,2,11-15H2,1H3
InChIKeyRVSVTGGOOBZKIV-UHFFFAOYSA-N
MW599.00 g/mol
LogP4.97
Rot. Bonds6

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

2-[2-(2-chlorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118431651) has the molecular formula C24H25ClF6N4O3S and a molecular weight of 599.00 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-3-[4-(4-ethylsulfonylpiperazin-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-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118431651
Molecular FormulaC24H25ClF6N4O3S
Molecular Weight599.00 g/mol
Exact Mass598.12
IUPAC Name2-[2-(2-chlorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCS(=O)(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C24H25ClF6N4O3S/c1-2-39(37,38)34-13-11-33(12-14-34)17-9-7-16(8-10-17)20-15-21(22(36,23(26,27)28)24(29,30)31)32-35(20)19-6-4-3-5-18(19)25/h3-10,20,36H,2,11-15H2,1H3
InChIKeyRVSVTGGOOBZKIV-UHFFFAOYSA-N
XLogP4.97
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.00
LogP ≤ 54.97
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-ethylsulfonylpiperazin-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-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118431651) is 2-[2-(2-chlorophenyl)-3-[4-(4-ethylsulfonylpiperazin-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-ethylsulfonylpiperazin-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-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCS(=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-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is RVSVTGGOOBZKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF6N4O3S/c1-2-39(37,38)34-13-11-33(12-14-34)17-9-7-16(8-10-17)20-15-21(22(36,23(26,27)28)24(29,30)31)32-35(20)19-6-4-3-5-18(19)25/h3-10,20,36H,2,11-15H2,1H3.
What are the key properties of 2-[2-(2-chlorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-(2-chlorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 599.00 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-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118431651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).