1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C18H20ClF3N4O — CID 1202818

IUPAC1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H20ClF3N4O/c1-13-16(19)17(18(20,21)22)23-26(13)12-15(27)25-9-7-24(8-10-25)11-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3
InChIKeyGJJCJDOUTRSIIN-UHFFFAOYSA-N
MW400.83 g/mol
LogP3.21
Rot. Bonds4

About 1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 1202818) has the molecular formula C18H20ClF3N4O and a molecular weight of 400.83 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID1202818
Molecular FormulaC18H20ClF3N4O
Molecular Weight400.83 g/mol
Exact Mass400.13
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H20ClF3N4O/c1-13-16(19)17(18(20,21)22)23-26(13)12-15(27)25-9-7-24(8-10-25)11-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3
InChIKeyGJJCJDOUTRSIIN-UHFFFAOYSA-N
XLogP3.21
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 1202818) is 1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is GJJCJDOUTRSIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O/c1-13-16(19)17(18(20,21)22)23-26(13)12-15(27)25-9-7-24(8-10-25)11-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 400.83 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 1202818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).