2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone

C28H23Cl2F3N4O — CID 10962737

IUPAC2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H23Cl2F3N4O/c29-24-10-9-19(15-25(24)30)27-20(18-37(34-27)23-8-4-5-21(17-23)28(31,32)33)16-26(38)36-13-11-35(12-14-36)22-6-2-1-3-7-22/h1-10,15,17-18H,11-14,16H2
InChIKeyJAOANZMUSFUTDV-UHFFFAOYSA-N
MW559.42 g/mol
LogP6.76
Rot. Bonds5

About 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 10962737) has the molecular formula C28H23Cl2F3N4O and a molecular weight of 559.42 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID10962737
Molecular FormulaC28H23Cl2F3N4O
Molecular Weight559.42 g/mol
Exact Mass558.12
IUPAC Name2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H23Cl2F3N4O/c29-24-10-9-19(15-25(24)30)27-20(18-37(34-27)23-8-4-5-21(17-23)28(31,32)33)16-26(38)36-13-11-35(12-14-36)22-6-2-1-3-7-22/h1-10,15,17-18H,11-14,16H2
InChIKeyJAOANZMUSFUTDV-UHFFFAOYSA-N
XLogP6.76
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.42
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
CID 44536598
2-(3,4-dichlorophenyl)-N-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]acetamide
CID 164626836
(4-Chlorophenyl)-[2-(4-chlorophenyl)-4-(1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone
CID 137644675
(4-Chlorophenyl)-[2-(4-chlorophenyl)-4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone
CID 137654640
1-[[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione
CID 2816709
2-[3-(3,4-dichlorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]-N,N-dimethylacetamide
CID 10872782
2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide
CID 10874890
2-[3-(3,4-Dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-morpholin-4-ylethanone
CID 10885366
2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide
CID 10917243
2-[3-(3,4-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide
CID 10928353
2-[3-(3,4-Dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 10928766
2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-diethylacetamide
CID 10928795

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 10962737) is 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is JAOANZMUSFUTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2F3N4O/c29-24-10-9-19(15-25(24)30)27-20(18-37(34-27)23-8-4-5-21(17-23)28(31,32)33)16-26(38)36-13-11-35(12-14-36)22-6-2-1-3-7-22/h1-10,15,17-18H,11-14,16H2.
What are the key properties of 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 559.42 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 10962737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).