3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid

C13H19N5O2 — CID 63758516

IUPAC3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid
SMILESCc1nn(C)c(N2CCN(CCC(=O)O)CC2)c1C#N
InChIInChI=1S/C13H19N5O2/c1-10-11(9-14)13(16(2)15-10)18-7-5-17(6-8-18)4-3-12(19)20/h3-8H2,1-2H3,(H,19,20)
InChIKeySNYVGKDLZPDMCA-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.20
Rot. Bonds4

About 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid

3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid (PubChem CID 63758516) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid
PubChem CID63758516
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid
SMILESCc1nn(C)c(N2CCN(CCC(=O)O)CC2)c1C#N
InChIInChI=1S/C13H19N5O2/c1-10-11(9-14)13(16(2)15-10)18-7-5-17(6-8-18)4-3-12(19)20/h3-8H2,1-2H3,(H,19,20)
InChIKeySNYVGKDLZPDMCA-UHFFFAOYSA-N
XLogP0.20
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid (CID 63758516) is 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid is Cc1nn(C)c(N2CCN(CCC(=O)O)CC2)c1C#N.
What is the InChIKey of 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid?
The InChIKey is SNYVGKDLZPDMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-10-11(9-14)13(16(2)15-10)18-7-5-17(6-8-18)4-3-12(19)20/h3-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid?
3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid has a molecular weight of 277.33 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 63758516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).