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

C9H12N4O2 — CID 63756960

IUPAC3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid
SMILESCc1nn(C)c(NCCC(=O)O)c1C#N
InChIInChI=1S/C9H12N4O2/c1-6-7(5-10)9(13(2)12-6)11-4-3-8(14)15/h11H,3-4H2,1-2H3,(H,14,15)
InChIKeyVMLJUIPJJRVALI-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.49
Rot. Bonds4

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

3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid (PubChem CID 63756960) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid
PubChem CID63756960
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid
SMILESCc1nn(C)c(NCCC(=O)O)c1C#N
InChIInChI=1S/C9H12N4O2/c1-6-7(5-10)9(13(2)12-6)11-4-3-8(14)15/h11H,3-4H2,1-2H3,(H,14,15)
InChIKeyVMLJUIPJJRVALI-UHFFFAOYSA-N
XLogP0.49
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid?
The IUPAC name of 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid (CID 63756960) is 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid?
The canonical SMILES for 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid is Cc1nn(C)c(NCCC(=O)O)c1C#N.
What is the InChIKey of 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid?
The InChIKey is VMLJUIPJJRVALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-6-7(5-10)9(13(2)12-6)11-4-3-8(14)15/h11H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid?
3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid has a molecular weight of 208.22 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid is sourced from PubChem (CID 63756960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).