4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid

C12H16N4O2 — CID 80507758

IUPAC4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1nnccc1C#N
InChIInChI=1S/C12H16N4O2/c1-9(2)16(7-3-4-11(17)18)12-10(8-13)5-6-14-15-12/h5-6,9H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyDFPIHOQYLDNAFU-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.43
Rot. Bonds6

About 4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid

4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid (PubChem CID 80507758) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid
PubChem CID80507758
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1nnccc1C#N
InChIInChI=1S/C12H16N4O2/c1-9(2)16(7-3-4-11(17)18)12-10(8-13)5-6-14-15-12/h5-6,9H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyDFPIHOQYLDNAFU-UHFFFAOYSA-N
XLogP1.43
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid (CID 80507758) is 4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)c1nnccc1C#N.
What is the InChIKey of 4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid?
The InChIKey is DFPIHOQYLDNAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-9(2)16(7-3-4-11(17)18)12-10(8-13)5-6-14-15-12/h5-6,9H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid?
4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid has a molecular weight of 248.29 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanopyridazin-3-yl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 80507758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).