1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one

C26H27ClF6N4O2 — CID 118431689

IUPAC1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C26H27ClF6N4O2/c1-16(2)23(38)36-13-11-35(12-14-36)18-9-7-17(8-10-18)21-15-22(24(39,25(28,29)30)26(31,32)33)34-37(21)20-6-4-3-5-19(20)27/h3-10,16,21,39H,11-15H2,1-2H3
InChIKeyCENSPGFBBVOPHV-UHFFFAOYSA-N
MW576.97 g/mol
LogP5.81
Rot. Bonds5

About 1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 118431689) has the molecular formula C26H27ClF6N4O2 and a molecular weight of 576.97 g/mol. Its IUPAC name is 1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID118431689
Molecular FormulaC26H27ClF6N4O2
Molecular Weight576.97 g/mol
Exact Mass576.17
IUPAC Name1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C26H27ClF6N4O2/c1-16(2)23(38)36-13-11-35(12-14-36)18-9-7-17(8-10-18)21-15-22(24(39,25(28,29)30)26(31,32)33)34-37(21)20-6-4-3-5-19(20)27/h3-10,16,21,39H,11-15H2,1-2H3
InChIKeyCENSPGFBBVOPHV-UHFFFAOYSA-N
XLogP5.81
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.97
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one (CID 118431689) is 1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1.
What is the InChIKey of 1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is CENSPGFBBVOPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF6N4O2/c1-16(2)23(38)36-13-11-35(12-14-36)18-9-7-17(8-10-18)21-15-22(24(39,25(28,29)30)26(31,32)33)34-37(21)20-6-4-3-5-19(20)27/h3-10,16,21,39H,11-15H2,1-2H3.
What are the key properties of 1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 576.97 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118431689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).