3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid

C14H22N4O3 — CID 43522032

IUPAC3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid
SMILESCc1n[nH]c(C)c1CC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C14H22N4O3/c1-10-12(11(2)16-15-10)9-13(19)18-7-5-17(6-8-18)4-3-14(20)21/h3-9H2,1-2H3,(H,15,16)(H,20,21)
InChIKeyGPNRJYCFZLLSFD-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.19
Rot. Bonds5

About 3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid

3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid (PubChem CID 43522032) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid
PubChem CID43522032
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid
SMILESCc1n[nH]c(C)c1CC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C14H22N4O3/c1-10-12(11(2)16-15-10)9-13(19)18-7-5-17(6-8-18)4-3-14(20)21/h3-9H2,1-2H3,(H,15,16)(H,20,21)
InChIKeyGPNRJYCFZLLSFD-UHFFFAOYSA-N
XLogP0.19
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid (CID 43522032) is 3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid is Cc1n[nH]c(C)c1CC(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid?
The InChIKey is GPNRJYCFZLLSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10-12(11(2)16-15-10)9-13(19)18-7-5-17(6-8-18)4-3-14(20)21/h3-9H2,1-2H3,(H,15,16)(H,20,21).
What are the key properties of 3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid?
3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).