2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid

C13H22N4O2 — CID 83094609

IUPAC2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCc1nn(C)cc1CN1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H22N4O2/c1-10-12(8-15(3)14-10)9-16-4-6-17(7-5-16)11(2)13(18)19/h8,11H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyTURASEZSMIKUGU-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.32
Rot. Bonds4

About 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid

2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 83094609) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid
PubChem CID83094609
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCc1nn(C)cc1CN1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H22N4O2/c1-10-12(8-15(3)14-10)9-16-4-6-17(7-5-16)11(2)13(18)19/h8,11H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyTURASEZSMIKUGU-UHFFFAOYSA-N
XLogP0.32
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid (CID 83094609) is 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid is Cc1nn(C)cc1CN1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is TURASEZSMIKUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-10-12(8-15(3)14-10)9-16-4-6-17(7-5-16)11(2)13(18)19/h8,11H,4-7,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 266.34 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 83094609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).