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

C19H21F3N4O3 — CID 19471313

IUPAC3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)16-3-1-2-14(10-16)12-24-6-8-25(9-7-24)18(29)15-11-23-26(13-15)5-4-17(27)28/h1-3,10-11,13H,4-9,12H2,(H,27,28)
InChIKeyCIVYLBMHSJLOFN-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.33
Rot. Bonds6

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

3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (PubChem CID 19471313) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
PubChem CID19471313
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)16-3-1-2-14(10-16)12-24-6-8-25(9-7-24)18(29)15-11-23-26(13-15)5-4-17(27)28/h1-3,10-11,13H,4-9,12H2,(H,27,28)
InChIKeyCIVYLBMHSJLOFN-UHFFFAOYSA-N
XLogP2.33
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid
CID 19483094
3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19471297
3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19471293
3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019476
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone
CID 139417479
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482886
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19500261
3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]benzamide
CID 86993504
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 9021240

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (CID 19471313) is 3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cn1.
What is the InChIKey of 3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The InChIKey is CIVYLBMHSJLOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c20-19(21,22)16-3-1-2-14(10-16)12-24-6-8-25(9-7-24)18(29)15-11-23-26(13-15)5-4-17(27)28/h1-3,10-11,13H,4-9,12H2,(H,27,28).
What are the key properties of 3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid has a molecular weight of 410.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19471313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).