1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid

C13H16N4O3 — CID 114695973

IUPAC1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid
SMILESCCC(C)n1ccc(Cn2nc(C(=O)O)ccc2=O)n1
InChIInChI=1S/C13H16N4O3/c1-3-9(2)16-7-6-10(14-16)8-17-12(18)5-4-11(15-17)13(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20)
InChIKeySBLOLFVMBXLUTF-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.16
Rot. Bonds5

About 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid

1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 114695973) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID114695973
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid
SMILESCCC(C)n1ccc(Cn2nc(C(=O)O)ccc2=O)n1
InChIInChI=1S/C13H16N4O3/c1-3-9(2)16-7-6-10(14-16)8-17-12(18)5-4-11(15-17)13(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20)
InChIKeySBLOLFVMBXLUTF-UHFFFAOYSA-N
XLogP1.16
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid (CID 114695973) is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid is CCC(C)n1ccc(Cn2nc(C(=O)O)ccc2=O)n1.
What is the InChIKey of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is SBLOLFVMBXLUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-9(2)16-7-6-10(14-16)8-17-12(18)5-4-11(15-17)13(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20).
What are the key properties of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid?
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 114695973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).