3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid

C13H22N4O2 — CID 65055280

IUPAC3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid
SMILESCC(c1cnn(C)c1)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H22N4O2/c1-11(12-9-14-15(2)10-12)17-7-5-16(6-8-17)4-3-13(18)19/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyIZIFMXVLYMUOMC-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.57
Rot. Bonds5

About 3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid

3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid (PubChem CID 65055280) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid
PubChem CID65055280
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid
SMILESCC(c1cnn(C)c1)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H22N4O2/c1-11(12-9-14-15(2)10-12)17-7-5-16(6-8-17)4-3-13(18)19/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyIZIFMXVLYMUOMC-UHFFFAOYSA-N
XLogP0.57
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid (CID 65055280) is 3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid is CC(c1cnn(C)c1)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is IZIFMXVLYMUOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-11(12-9-14-15(2)10-12)17-7-5-16(6-8-17)4-3-13(18)19/h9-11H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid?
3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 266.34 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65055280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).