2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid

C18H19F3N4O3 — CID 19500261

IUPAC2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)14-3-1-2-13(10-14)11-23-6-8-24(9-7-23)17(28)15-4-5-25(22-15)12-16(26)27/h1-5,10H,6-9,11-12H2,(H,26,27)
InChIKeyFOIYUHYCPRCZMZ-UHFFFAOYSA-N
MW396.37 g/mol
LogP1.94
Rot. Bonds5

About 2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid

2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid (PubChem CID 19500261) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
PubChem CID19500261
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)14-3-1-2-13(10-14)11-23-6-8-24(9-7-23)17(28)15-4-5-25(22-15)12-16(26)27/h1-5,10H,6-9,11-12H2,(H,26,27)
InChIKeyFOIYUHYCPRCZMZ-UHFFFAOYSA-N
XLogP1.94
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472574
[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472502
[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472598
(2-phenyl-1,3-thiazol-4-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 18115382
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 78831339
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
(5-thiophen-2-yl-1H-pyrazol-3-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19514981
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19478987
(4-chloro-1-ethylpyrazol-3-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19279313
2-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrazole-3-carboxylic acid
CID 19485605
3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19471313
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid (CID 19500261) is 2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid?
The InChIKey is FOIYUHYCPRCZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c19-18(20,21)14-3-1-2-13(10-14)11-23-6-8-24(9-7-23)17(28)15-4-5-25(22-15)12-16(26)27/h1-5,10H,6-9,11-12H2,(H,26,27).
What are the key properties of 2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid?
2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid has a molecular weight of 396.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).