2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid

C12H18N2O3 — CID 70450413

IUPAC2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid
SMILESCCCCn1ncc(=O)c(C(=O)O)c1CCC
InChIInChI=1S/C12H18N2O3/c1-3-5-7-14-9(6-4-2)11(12(16)17)10(15)8-13-14/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyXQWWZVGJBWVPGW-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.69
Rot. Bonds6

About 2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid

2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid (PubChem CID 70450413) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid
PubChem CID70450413
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid
SMILESCCCCn1ncc(=O)c(C(=O)O)c1CCC
InChIInChI=1S/C12H18N2O3/c1-3-5-7-14-9(6-4-2)11(12(16)17)10(15)8-13-14/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyXQWWZVGJBWVPGW-UHFFFAOYSA-N
XLogP1.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid?
The IUPAC name of 2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid (CID 70450413) is 2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid.
What is the SMILES notation for 2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid?
The canonical SMILES for 2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid is CCCCn1ncc(=O)c(C(=O)O)c1CCC.
What is the InChIKey of 2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid?
The InChIKey is XQWWZVGJBWVPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-5-7-14-9(6-4-2)11(12(16)17)10(15)8-13-14/h8H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid?
2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid is sourced from PubChem (CID 70450413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).