methanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one

C13H16N4O4S — CID 87217678

IUPACmethanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
SMILESCS(=O)(=O)O.O=c1[nH]nc(-c2cccnc2)c2c1CCCN2
InChIInChI=1S/C12H12N4O.CH4O3S/c17-12-9-4-2-6-14-11(9)10(15-16-12)8-3-1-5-13-7-8;1-5(2,3)4/h1,3,5,7,14H,2,4,6H2,(H,16,17);1H3,(H,2,3,4)
InChIKeyVFIGJHLTOYDNAU-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.69
Rot. Bonds1

About methanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one

methanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (PubChem CID 87217678) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is methanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Namemethanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
PubChem CID87217678
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Namemethanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
SMILESCS(=O)(=O)O.O=c1[nH]nc(-c2cccnc2)c2c1CCCN2
InChIInChI=1S/C12H12N4O.CH4O3S/c17-12-9-4-2-6-14-11(9)10(15-16-12)8-3-1-5-13-7-8;1-5(2,3)4/h1,3,5,7,14H,2,4,6H2,(H,16,17);1H3,(H,2,3,4)
InChIKeyVFIGJHLTOYDNAU-UHFFFAOYSA-N
XLogP0.69
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The IUPAC name of methanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (CID 87217678) is methanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for methanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for methanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one is CS(=O)(=O)O.O=c1[nH]nc(-c2cccnc2)c2c1CCCN2.
What is the InChIKey of methanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The InChIKey is VFIGJHLTOYDNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O.CH4O3S/c17-12-9-4-2-6-14-11(9)10(15-16-12)8-3-1-5-13-7-8;1-5(2,3)4/h1,3,5,7,14H,2,4,6H2,(H,16,17);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
methanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one has a molecular weight of 324.36 g/mol, XLogP of 0.69, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;8-pyridin-3-yl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 87217678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).