2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride

C22H21ClF8N4O — CID 118431989

IUPAC2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
SMILESCl.OC(C1=NN(c2ccc(F)cc2F)C(c2ccc(N3CCNCC3)cc2)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H20F8N4O.ClH/c23-14-3-6-17(16(24)11-14)34-18(12-19(32-34)20(35,21(25,26)27)22(28,29)30)13-1-4-15(5-2-13)33-9-7-31-8-10-33;/h1-6,11,18,31,35H,7-10,12H2;1H
InChIKeyWQENBPPEJINEAL-UHFFFAOYSA-N
MW544.87 g/mol
LogP4.96
Rot. Bonds4

About 2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride

2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride (PubChem CID 118431989) has the molecular formula C22H21ClF8N4O and a molecular weight of 544.87 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
PubChem CID118431989
Molecular FormulaC22H21ClF8N4O
Molecular Weight544.87 g/mol
Exact Mass544.13
IUPAC Name2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
SMILESCl.OC(C1=NN(c2ccc(F)cc2F)C(c2ccc(N3CCNCC3)cc2)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H20F8N4O.ClH/c23-14-3-6-17(16(24)11-14)34-18(12-19(32-34)20(35,21(25,26)27)22(28,29)30)13-1-4-15(5-2-13)33-9-7-31-8-10-33;/h1-6,11,18,31,35H,7-10,12H2;1H
InChIKeyWQENBPPEJINEAL-UHFFFAOYSA-N
XLogP4.96
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.87
LogP ≤ 54.96
H-Bond Donors ≤ 52
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 2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The IUPAC name of 2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride (CID 118431989) is 2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride is Cl.OC(C1=NN(c2ccc(F)cc2F)C(c2ccc(N3CCNCC3)cc2)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The InChIKey is WQENBPPEJINEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F8N4O.ClH/c23-14-3-6-17(16(24)11-14)34-18(12-19(32-34)20(35,21(25,26)27)22(28,29)30)13-1-4-15(5-2-13)33-9-7-31-8-10-33;/h1-6,11,18,31,35H,7-10,12H2;1H.
What are the key properties of 2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride has a molecular weight of 544.87 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride is sourced from PubChem (CID 118431989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).