1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid

C18H22N4O3 — CID 19482886

IUPAC1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CCC(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H22N4O3/c23-17(6-7-22-14-16(12-19-22)18(24)25)21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H,24,25)
InChIKeyCTHOEJJZBPUWTE-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.32
Rot. Bonds6

About 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid

1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid (PubChem CID 19482886) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
PubChem CID19482886
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CCC(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H22N4O3/c23-17(6-7-22-14-16(12-19-22)18(24)25)21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H,24,25)
InChIKeyCTHOEJJZBPUWTE-UHFFFAOYSA-N
XLogP1.32
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.32
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
1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483079
1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622537
3-(4-chloropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 19572708
1-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 46343141
1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622534
(1-benzylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226790
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one
CID 11245846
3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19471313
2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 3365710

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid (CID 19482886) is 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(CCC(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid?
The InChIKey is CTHOEJJZBPUWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-17(6-7-22-14-16(12-19-22)18(24)25)21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H,24,25).
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid?
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19482886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).