2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid

C15H26N4O2 — CID 64785581

IUPAC2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCCC(C)n1ccc(CN2CCN(C(C)C(=O)O)CC2)n1
InChIInChI=1S/C15H26N4O2/c1-4-12(2)19-6-5-14(16-19)11-17-7-9-18(10-8-17)13(3)15(20)21/h5-6,12-13H,4,7-11H2,1-3H3,(H,20,21)
InChIKeyOQHJAJFPLLSIPV-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.44
Rot. Bonds6

About 2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid

2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 64785581) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid
PubChem CID64785581
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCCC(C)n1ccc(CN2CCN(C(C)C(=O)O)CC2)n1
InChIInChI=1S/C15H26N4O2/c1-4-12(2)19-6-5-14(16-19)11-17-7-9-18(10-8-17)13(3)15(20)21/h5-6,12-13H,4,7-11H2,1-3H3,(H,20,21)
InChIKeyOQHJAJFPLLSIPV-UHFFFAOYSA-N
XLogP1.44
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 64785002
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidin-4-ol
CID 81116268
(3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 66291137
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone
CID 79107545
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310090
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-ethylpiperidin-4-amine
CID 64801541
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114695973
3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole
CID 80676536
4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid
CID 64777067
methyl 2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]acetate
CID 115537733
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978887
3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole
CID 80691044

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid (CID 64785581) is 2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid is CCC(C)n1ccc(CN2CCN(C(C)C(=O)O)CC2)n1.
What is the InChIKey of 2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is OQHJAJFPLLSIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-4-12(2)19-6-5-14(16-19)11-17-7-9-18(10-8-17)13(3)15(20)21/h5-6,12-13H,4,7-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid?
2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 294.40 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 64785581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).