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

C19H21F3N4O3 — CID 19483094

IUPAC1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CCC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)16-3-1-2-14(10-16)12-24-6-8-25(9-7-24)17(27)4-5-26-13-15(11-23-26)18(28)29/h1-3,10-11,13H,4-9,12H2,(H,28,29)
InChIKeySZKXLWCKDSPQKH-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.33
Rot. Bonds6

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

1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid (PubChem CID 19483094) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid
PubChem CID19483094
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CCC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)16-3-1-2-14(10-16)12-24-6-8-25(9-7-24)17(27)4-5-26-13-15(11-23-26)18(28)29/h1-3,10-11,13H,4-9,12H2,(H,28,29)
InChIKeySZKXLWCKDSPQKH-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

Analyze 1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19471313
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482886
1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483079
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833281
2-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrazole-3-carboxylic acid
CID 19485605
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833280
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622537
[6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea
CID 9474424
1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19482868
3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019476
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid (CID 19483094) is 1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(CCC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid?
The InChIKey is SZKXLWCKDSPQKH-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)17(27)4-5-26-13-15(11-23-26)18(28)29/h1-3,10-11,13H,4-9,12H2,(H,28,29).
What are the key properties of 1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid?
1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic 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 1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19483094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).