2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane

C47H48Cl4F6N8O3 — CID 159770291

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane
SMILESC.Cc1c(Cl)c(C(F)(F)F)nn1-c1ccccc1CC(=O)N1CCN(c2ccc(Cl)cc2)CC1.Cc1c(Cl)c(C(F)(F)F)nn1C(C(=O)O)c1ccccc1.Clc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C23H21Cl2F3N4O.C13H10ClF3N2O2.C10H13ClN2.CH4/c1-15-21(25)22(23(26,27)28)29-32(15)19-5-3-2-4-16(19)14-20(33)31-12-10-30(11-13-31)18-8-6-17(24)7-9-18;1-7-9(14)11(13(15,16)17)18-19(7)10(12(20)21)8-5-3-2-4-6-8;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;/h2-9H,10-14H2,1H3;2-6,10H,1H3,(H,20,21);1-4,12H,5-8H2;1H4
InChIKeyNGAIEAFLTGBRGJ-UHFFFAOYSA-N
MW1028.75 g/mol
LogP11.32
Rot. Bonds8

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane (PubChem CID 159770291) has the molecular formula C47H48Cl4F6N8O3 and a molecular weight of 1028.75 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane
PubChem CID159770291
Molecular FormulaC47H48Cl4F6N8O3
Molecular Weight1028.75 g/mol
Exact Mass1026.25
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane
SMILESC.Cc1c(Cl)c(C(F)(F)F)nn1-c1ccccc1CC(=O)N1CCN(c2ccc(Cl)cc2)CC1.Cc1c(Cl)c(C(F)(F)F)nn1C(C(=O)O)c1ccccc1.Clc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C23H21Cl2F3N4O.C13H10ClF3N2O2.C10H13ClN2.CH4/c1-15-21(25)22(23(26,27)28)29-32(15)19-5-3-2-4-16(19)14-20(33)31-12-10-30(11-13-31)18-8-6-17(24)7-9-18;1-7-9(14)11(13(15,16)17)18-19(7)10(12(20)21)8-5-3-2-4-6-8;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;/h2-9H,10-14H2,1H3;2-6,10H,1H3,(H,20,21);1-4,12H,5-8H2;1H4
InChIKeyNGAIEAFLTGBRGJ-UHFFFAOYSA-N
XLogP11.32
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.75
LogP ≤ 511.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane (CID 159770291) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane is C.Cc1c(Cl)c(C(F)(F)F)nn1-c1ccccc1CC(=O)N1CCN(c2ccc(Cl)cc2)CC1.Cc1c(Cl)c(C(F)(F)F)nn1C(C(=O)O)c1ccccc1.Clc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane?
The InChIKey is NGAIEAFLTGBRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N4O.C13H10ClF3N2O2.C10H13ClN2.CH4/c1-15-21(25)22(23(26,27)28)29-32(15)19-5-3-2-4-16(19)14-20(33)31-12-10-30(11-13-31)18-8-6-17(24)7-9-18;1-7-9(14)11(13(15,16)17)18-19(7)10(12(20)21)8-5-3-2-4-6-8;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;/h2-9H,10-14H2,1H3;2-6,10H,1H3,(H,20,21);1-4,12H,5-8H2;1H4.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane has a molecular weight of 1028.75 g/mol, XLogP of 11.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane is sourced from PubChem (CID 159770291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).