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

C43H48Cl4F6N12O5 — CID 158095250

IUPAC1-(4-chloro-3-methoxyphenyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methane
SMILESC.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3Cn3cccn3)CC2)ccc1Cl.COc1cc(N2CCNCC2)ccc1Cl.O=C(O)Cn1nc(C(F)(F)F)c(Cl)c1Cn1cccn1
InChIInChI=1S/C21H21Cl2F3N6O2.C11H15ClN2O.C10H8ClF3N4O2.CH4/c1-34-17-11-14(3-4-15(17)22)29-7-9-30(10-8-29)18(33)13-32-16(12-31-6-2-5-27-31)19(23)20(28-32)21(24,25)26;1-15-11-8-9(2-3-10(11)12)14-6-4-13-5-7-14;11-8-6(4-17-3-1-2-15-17)18(5-7(19)20)16-9(8)10(12,13)14;/h2-6,11H,7-10,12-13H2,1H3;2-3,8,13H,4-7H2,1H3;1-3H,4-5H2,(H,19,20);1H4
InChIKeyFOOWUJGUCBWYOZ-UHFFFAOYSA-N
MW1068.74 g/mol
LogP8.09
Rot. Bonds12

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

1-(4-chloro-3-methoxyphenyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methane (PubChem CID 158095250) has the molecular formula C43H48Cl4F6N12O5 and a molecular weight of 1068.74 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methane.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methane
PubChem CID158095250
Molecular FormulaC43H48Cl4F6N12O5
Molecular Weight1068.74 g/mol
Exact Mass1066.25
IUPAC Name1-(4-chloro-3-methoxyphenyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methane
SMILESC.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3Cn3cccn3)CC2)ccc1Cl.COc1cc(N2CCNCC2)ccc1Cl.O=C(O)Cn1nc(C(F)(F)F)c(Cl)c1Cn1cccn1
InChIInChI=1S/C21H21Cl2F3N6O2.C11H15ClN2O.C10H8ClF3N4O2.CH4/c1-34-17-11-14(3-4-15(17)22)29-7-9-30(10-8-29)18(33)13-32-16(12-31-6-2-5-27-31)19(23)20(28-32)21(24,25)26;1-15-11-8-9(2-3-10(11)12)14-6-4-13-5-7-14;11-8-6(4-17-3-1-2-15-17)18(5-7(19)20)16-9(8)10(12,13)14;/h2-6,11H,7-10,12-13H2,1H3;2-3,8,13H,4-7H2,1H3;1-3H,4-5H2,(H,19,20);1H4
InChIKeyFOOWUJGUCBWYOZ-UHFFFAOYSA-N
XLogP8.09
TPSA165.86 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.74
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methane?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methane (CID 158095250) is 1-(4-chloro-3-methoxyphenyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methane.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methane?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methane is C.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3Cn3cccn3)CC2)ccc1Cl.COc1cc(N2CCNCC2)ccc1Cl.O=C(O)Cn1nc(C(F)(F)F)c(Cl)c1Cn1cccn1.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methane?
The InChIKey is FOOWUJGUCBWYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3N6O2.C11H15ClN2O.C10H8ClF3N4O2.CH4/c1-34-17-11-14(3-4-15(17)22)29-7-9-30(10-8-29)18(33)13-32-16(12-31-6-2-5-27-31)19(23)20(28-32)21(24,25)26;1-15-11-8-9(2-3-10(11)12)14-6-4-13-5-7-14;11-8-6(4-17-3-1-2-15-17)18(5-7(19)20)16-9(8)10(12,13)14;/h2-6,11H,7-10,12-13H2,1H3;2-3,8,13H,4-7H2,1H3;1-3H,4-5H2,(H,19,20);1H4.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methane?
1-(4-chloro-3-methoxyphenyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methane has a molecular weight of 1068.74 g/mol, XLogP of 8.09, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(pyrazol-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methane is sourced from PubChem (CID 158095250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).