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

C22H22Cl2F6N4O — CID 118431806

IUPAC2-[3-(2-chlorophenyl)-2-(3-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
SMILESCl.OC(C1=NN(c2cccc(N3CCNCC3)c2)C(c2ccccc2Cl)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H21ClF6N4O.ClH/c23-17-7-2-1-6-16(17)18-13-19(20(34,21(24,25)26)22(27,28)29)31-33(18)15-5-3-4-14(12-15)32-10-8-30-9-11-32;/h1-7,12,18,30,34H,8-11,13H2;1H
InChIKeyRTJGZIATVDLAMT-UHFFFAOYSA-N
MW543.34 g/mol
LogP5.33
Rot. Bonds4

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

2-[3-(2-chlorophenyl)-2-(3-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride (PubChem CID 118431806) has the molecular formula C22H22Cl2F6N4O and a molecular weight of 543.34 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-2-(3-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-2-(3-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
PubChem CID118431806
Molecular FormulaC22H22Cl2F6N4O
Molecular Weight543.34 g/mol
Exact Mass542.11
IUPAC Name2-[3-(2-chlorophenyl)-2-(3-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
SMILESCl.OC(C1=NN(c2cccc(N3CCNCC3)c2)C(c2ccccc2Cl)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H21ClF6N4O.ClH/c23-17-7-2-1-6-16(17)18-13-19(20(34,21(24,25)26)22(27,28)29)31-33(18)15-5-3-4-14(12-15)32-10-8-30-9-11-32;/h1-7,12,18,30,34H,8-11,13H2;1H
InChIKeyRTJGZIATVDLAMT-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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-2-(3-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The IUPAC name of 2-[3-(2-chlorophenyl)-2-(3-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride (CID 118431806) is 2-[3-(2-chlorophenyl)-2-(3-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-[3-(2-chlorophenyl)-2-(3-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The canonical SMILES for 2-[3-(2-chlorophenyl)-2-(3-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride is Cl.OC(C1=NN(c2cccc(N3CCNCC3)c2)C(c2ccccc2Cl)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[3-(2-chlorophenyl)-2-(3-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The InChIKey is RTJGZIATVDLAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF6N4O.ClH/c23-17-7-2-1-6-16(17)18-13-19(20(34,21(24,25)26)22(27,28)29)31-33(18)15-5-3-4-14(12-15)32-10-8-30-9-11-32;/h1-7,12,18,30,34H,8-11,13H2;1H.
What are the key properties of 2-[3-(2-chlorophenyl)-2-(3-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
2-[3-(2-chlorophenyl)-2-(3-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-[3-(2-chlorophenyl)-2-(3-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride is sourced from PubChem (CID 118431806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).