2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid

C19H21F3N4O3 — CID 19489744

IUPAC2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid
SMILESCC(C(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)n1nccc1C(=O)O
InChIInChI=1S/C19H21F3N4O3/c1-13(26-16(18(28)29)5-6-23-26)17(27)25-9-7-24(8-10-25)12-14-3-2-4-15(11-14)19(20,21)22/h2-6,11,13H,7-10,12H2,1H3,(H,28,29)
InChIKeyLXSYWMPFDJOTDS-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.51
Rot. Bonds5

About 2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid

2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19489744) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19489744
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid
SMILESCC(C(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)n1nccc1C(=O)O
InChIInChI=1S/C19H21F3N4O3/c1-13(26-16(18(28)29)5-6-23-26)17(27)25-9-7-24(8-10-25)12-14-3-2-4-15(11-14)19(20,21)22/h2-6,11,13H,7-10,12H2,1H3,(H,28,29)
InChIKeyLXSYWMPFDJOTDS-UHFFFAOYSA-N
XLogP2.51
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrazole-3-carboxylic acid
CID 19485605
N-[(2R)-3-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]acetamide
CID 9021256
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833273
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833272
2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489779
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 69182291
1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid
CID 19483094
[4-(5-methylpyrazol-1-yl)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 35825271
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536203
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19478987

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid (CID 19489744) is 2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid is CC(C(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)n1nccc1C(=O)O.
What is the InChIKey of 2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is LXSYWMPFDJOTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-13(26-16(18(28)29)5-6-23-26)17(27)25-9-7-24(8-10-25)12-14-3-2-4-15(11-14)19(20,21)22/h2-6,11,13H,7-10,12H2,1H3,(H,28,29).
What are the key properties of 2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid?
2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 410.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19489744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).