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

C25H24F8N4O3S — CID 142733730

IUPAC2-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(C1CC1)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C25H24F8N4O3S/c26-16-3-8-20(19(27)13-16)37-21(14-22(34-37)23(38,24(28,29)30)25(31,32)33)15-1-4-17(5-2-15)35-9-11-36(12-10-35)41(39,40)18-6-7-18/h1-5,8,13,18,21,38H,6-7,9-12,14H2
InChIKeyNBRPDROETGQTEC-UHFFFAOYSA-N
MW612.54 g/mol
LogP4.74
Rot. Bonds6

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

2-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 142733730) has the molecular formula C25H24F8N4O3S and a molecular weight of 612.54 g/mol. Its IUPAC name is 2-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID142733730
Molecular FormulaC25H24F8N4O3S
Molecular Weight612.54 g/mol
Exact Mass612.14
IUPAC Name2-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(C1CC1)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C25H24F8N4O3S/c26-16-3-8-20(19(27)13-16)37-21(14-22(34-37)23(38,24(28,29)30)25(31,32)33)15-1-4-17(5-2-15)35-9-11-36(12-10-35)41(39,40)18-6-7-18/h1-5,8,13,18,21,38H,6-7,9-12,14H2
InChIKeyNBRPDROETGQTEC-UHFFFAOYSA-N
XLogP4.74
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.54
LogP ≤ 54.74
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-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 142733730) is 2-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is O=S(=O)(C1CC1)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of 2-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is NBRPDROETGQTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F8N4O3S/c26-16-3-8-20(19(27)13-16)37-21(14-22(34-37)23(38,24(28,29)30)25(31,32)33)15-1-4-17(5-2-15)35-9-11-36(12-10-35)41(39,40)18-6-7-18/h1-5,8,13,18,21,38H,6-7,9-12,14H2.
What are the key properties of 2-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 612.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 142733730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).