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

C12H16N4O2 — CID 63756268

IUPAC3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-cyclopropylamino]propanoic acid
SMILESCc1nn(C)c(N(CCC(=O)O)C2CC2)c1C#N
InChIInChI=1S/C12H16N4O2/c1-8-10(7-13)12(15(2)14-8)16(9-3-4-9)6-5-11(17)18/h9H,3-6H2,1-2H3,(H,17,18)
InChIKeyIFJYRKRNSHDZLN-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.04
Rot. Bonds5

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

3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-cyclopropylamino]propanoic acid (PubChem CID 63756268) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-cyclopropylamino]propanoic acid
PubChem CID63756268
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-cyclopropylamino]propanoic acid
SMILESCc1nn(C)c(N(CCC(=O)O)C2CC2)c1C#N
InChIInChI=1S/C12H16N4O2/c1-8-10(7-13)12(15(2)14-8)16(9-3-4-9)6-5-11(17)18/h9H,3-6H2,1-2H3,(H,17,18)
InChIKeyIFJYRKRNSHDZLN-UHFFFAOYSA-N
XLogP1.04
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
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)-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-cyclopropylamino]propanoic acid (CID 63756268) is 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-cyclopropylamino]propanoic acid is Cc1nn(C)c(N(CCC(=O)O)C2CC2)c1C#N.
What is the InChIKey of 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-cyclopropylamino]propanoic acid?
The InChIKey is IFJYRKRNSHDZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8-10(7-13)12(15(2)14-8)16(9-3-4-9)6-5-11(17)18/h9H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-cyclopropylamino]propanoic acid?
3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-cyclopropylamino]propanoic acid has a molecular weight of 248.29 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 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)-cyclopropylamino]propanoic acid is sourced from PubChem (CID 63756268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).