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

C22H22Cl2F6N4O — CID 118431685

IUPAC2-[2-(2-chlorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
SMILESCl.OC(C1=NN(c2ccccc2Cl)C(c2ccc(N3CCNCC3)cc2)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H21ClF6N4O.ClH/c23-16-3-1-2-4-17(16)33-18(13-19(31-33)20(34,21(24,25)26)22(27,28)29)14-5-7-15(8-6-14)32-11-9-30-10-12-32;/h1-8,18,30,34H,9-13H2;1H
InChIKeyXOFDJFULALSCEQ-UHFFFAOYSA-N
MW543.34 g/mol
LogP5.33
Rot. Bonds4

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

2-[2-(2-chlorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride (PubChem CID 118431685) has the molecular formula C22H22Cl2F6N4O and a molecular weight of 543.34 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-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-chlorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
PubChem CID118431685
Molecular FormulaC22H22Cl2F6N4O
Molecular Weight543.34 g/mol
Exact Mass542.11
IUPAC Name2-[2-(2-chlorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
SMILESCl.OC(C1=NN(c2ccccc2Cl)C(c2ccc(N3CCNCC3)cc2)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H21ClF6N4O.ClH/c23-16-3-1-2-4-17(16)33-18(13-19(31-33)20(34,21(24,25)26)22(27,28)29)14-5-7-15(8-6-14)32-11-9-30-10-12-32;/h1-8,18,30,34H,9-13H2;1H
InChIKeyXOFDJFULALSCEQ-UHFFFAOYSA-N
XLogP5.33
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.34
LogP ≤ 55.33
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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Related Compounds

1-(2-chloro-phenyl)-5-[4-(4-BOC-homopiperazin-1-yl)-phenyl]-3-[di-(trifluoromethyl)-hydroxy-methyl]-4,5-dihydro-1H-pyrazole
CID 118431616
2-[2-(2-Chlorophenyl)-3-[4-(4-fluorophenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118431637
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
4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 118431676
2-[2-(2-Chlorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118431686
2-[2-(2-Chlorophenyl)-3-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118431688
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
5-[3-(1-acetyl-1,2,3,6-tetrahydropyridin-4-yl)-phenyl]-1-(2-chloro-phenyl)-3-[di-(trifluoromethyl)-hydroxy-methyl]-4,5-dihydro-1H-pyrazole
CID 118431693
4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 118431718
1-(2-chloro-phenyl)-5-[4-(4-methanesulfonyl-piperazin-1-yl)-phenyl]-3-[di-(trifluoromethyl)-hydroxy-methyl]-4,5-dihydro-1H-pyrazole
CID 118431719
4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide
CID 118431734
1-(2,4-difluoro-phenyl)-5-[4-(homopiperazin-1-yl)-phenyl]-3-[di-(trifluoromethyl)-hydroxy-methyl]-4,5-dihydro-1H-pyrazole hydrochloride
CID 118431747

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-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-chlorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride (CID 118431685) is 2-[2-(2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(c2ccccc2Cl)C(c2ccc(N3CCNCC3)cc2)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-(2-chlorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The InChIKey is XOFDJFULALSCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF6N4O.ClH/c23-16-3-1-2-4-17(16)33-18(13-19(31-33)20(34,21(24,25)26)22(27,28)29)14-5-7-15(8-6-14)32-11-9-30-10-12-32;/h1-8,18,30,34H,9-13H2;1H.
What are the key properties of 2-[2-(2-chlorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
2-[2-(2-chlorophenyl)-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 543.34 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-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 118431685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).