3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid

C12H16N4O2 — CID 80508494

IUPAC3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(Nc1nnccc1C#N)C(C)(C)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-11(2,10(17)18)12(3,4)15-9-8(7-13)5-6-14-16-9/h5-6H,1-4H3,(H,15,16)(H,17,18)
InChIKeyGPPZSAMZPOGVRX-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.65
Rot. Bonds4

About 3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid

3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 80508494) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID80508494
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(Nc1nnccc1C#N)C(C)(C)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-11(2,10(17)18)12(3,4)15-9-8(7-13)5-6-14-16-9/h5-6H,1-4H3,(H,15,16)(H,17,18)
InChIKeyGPPZSAMZPOGVRX-UHFFFAOYSA-N
XLogP1.65
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid (CID 80508494) is 3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid is CC(C)(Nc1nnccc1C#N)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is GPPZSAMZPOGVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-11(2,10(17)18)12(3,4)15-9-8(7-13)5-6-14-16-9/h5-6H,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid?
3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 248.29 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 80508494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).