2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane

C41H52Cl4F6N8O7 — CID 158023046

IUPAC2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane
SMILESC.CC(O)Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3CC(C)O)CC2)ccc1Cl.COc1cc(N2CCNCC2)ccc1Cl
InChIInChI=1S/C20H23Cl2F3N4O3.C11H15ClN2O.C9H10ClF3N2O3.CH4/c1-12(30)9-15-18(22)19(20(23,24)25)26-29(15)11-17(31)28-7-5-27(6-8-28)13-3-4-14(21)16(10-13)32-2;1-15-11-8-9(2-3-10(11)12)14-6-4-13-5-7-14;1-4(16)2-5-7(10)8(9(11,12)13)14-15(5)3-6(17)18;/h3-4,10,12,30H,5-9,11H2,1-2H3;2-3,8,13H,4-7H2,1H3;4,16H,2-3H2,1H3,(H,17,18);1H4
InChIKeyFGGZASYEOBAGOR-UHFFFAOYSA-N
MW1024.72 g/mol
LogP7.45
Rot. Bonds12

About 2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane

2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane (PubChem CID 158023046) has the molecular formula C41H52Cl4F6N8O7 and a molecular weight of 1024.72 g/mol. Its IUPAC name is 2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane.

Molecular Properties

Compound Name2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane
PubChem CID158023046
Molecular FormulaC41H52Cl4F6N8O7
Molecular Weight1024.72 g/mol
Exact Mass1022.26
IUPAC Name2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane
SMILESC.CC(O)Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3CC(C)O)CC2)ccc1Cl.COc1cc(N2CCNCC2)ccc1Cl
InChIInChI=1S/C20H23Cl2F3N4O3.C11H15ClN2O.C9H10ClF3N2O3.CH4/c1-12(30)9-15-18(22)19(20(23,24)25)26-29(15)11-17(31)28-7-5-27(6-8-28)13-3-4-14(21)16(10-13)32-2;1-15-11-8-9(2-3-10(11)12)14-6-4-13-5-7-14;1-4(16)2-5-7(10)8(9(11,12)13)14-15(5)3-6(17)18;/h3-4,10,12,30H,5-9,11H2,1-2H3;2-3,8,13H,4-7H2,1H3;4,16H,2-3H2,1H3,(H,17,18);1H4
InChIKeyFGGZASYEOBAGOR-UHFFFAOYSA-N
XLogP7.45
TPSA170.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.72
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane?
The IUPAC name of 2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane (CID 158023046) is 2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane.
What is the SMILES notation for 2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane?
The canonical SMILES for 2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane is C.CC(O)Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3CC(C)O)CC2)ccc1Cl.COc1cc(N2CCNCC2)ccc1Cl.
What is the InChIKey of 2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane?
The InChIKey is FGGZASYEOBAGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2F3N4O3.C11H15ClN2O.C9H10ClF3N2O3.CH4/c1-12(30)9-15-18(22)19(20(23,24)25)26-29(15)11-17(31)28-7-5-27(6-8-28)13-3-4-14(21)16(10-13)32-2;1-15-11-8-9(2-3-10(11)12)14-6-4-13-5-7-14;1-4(16)2-5-7(10)8(9(11,12)13)14-15(5)3-6(17)18;/h3-4,10,12,30H,5-9,11H2,1-2H3;2-3,8,13H,4-7H2,1H3;4,16H,2-3H2,1H3,(H,17,18);1H4.
What are the key properties of 2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane?
2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane has a molecular weight of 1024.72 g/mol, XLogP of 7.45, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-(2-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-chloro-3-methoxyphenyl)piperazine;methane is sourced from PubChem (CID 158023046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).