6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid

C14H14N2O3S — CID 4639131

IUPAC6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid
SMILESCCCSc1cc(=O)n(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C14H14N2O3S/c1-2-8-20-11-9-12(17)16(15-13(11)14(18)19)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,18,19)
InChIKeyVKMYLMTVQXZRMJ-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.43
Rot. Bonds5

About 6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid

6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid (PubChem CID 4639131) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid
PubChem CID4639131
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid
SMILESCCCSc1cc(=O)n(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C14H14N2O3S/c1-2-8-20-11-9-12(17)16(15-13(11)14(18)19)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,18,19)
InChIKeyVKMYLMTVQXZRMJ-UHFFFAOYSA-N
XLogP2.43
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid (CID 4639131) is 6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid is CCCSc1cc(=O)n(-c2ccccc2)nc1C(=O)O.
What is the InChIKey of 6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid?
The InChIKey is VKMYLMTVQXZRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-2-8-20-11-9-12(17)16(15-13(11)14(18)19)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,18,19).
What are the key properties of 6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid?
6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-phenyl-4-propylsulfanylpyridazine-3-carboxylic acid is sourced from PubChem (CID 4639131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).