[1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid

C12H20N4O4S — CID 163334166

IUPAC[1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid
SMILESCc1cnnc(N2CCC(CS(N)(=O)=O)C2)c1C.O=CO
InChIInChI=1S/C11H18N4O2S.CH2O2/c1-8-5-13-14-11(9(8)2)15-4-3-10(6-15)7-18(12,16)17;2-1-3/h5,10H,3-4,6-7H2,1-2H3,(H2,12,16,17);1H,(H,2,3)
InChIKeyBYMOETCBUYINQA-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.09
Rot. Bonds3

About [1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid

[1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid (PubChem CID 163334166) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is [1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid.

Molecular Properties

Compound Name[1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid
PubChem CID163334166
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name[1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid
SMILESCc1cnnc(N2CCC(CS(N)(=O)=O)C2)c1C.O=CO
InChIInChI=1S/C11H18N4O2S.CH2O2/c1-8-5-13-14-11(9(8)2)15-4-3-10(6-15)7-18(12,16)17;2-1-3/h5,10H,3-4,6-7H2,1-2H3,(H2,12,16,17);1H,(H,2,3)
InChIKeyBYMOETCBUYINQA-UHFFFAOYSA-N
XLogP-0.09
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid?
The IUPAC name of [1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid (CID 163334166) is [1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid.
What is the SMILES notation for [1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid?
The canonical SMILES for [1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid is Cc1cnnc(N2CCC(CS(N)(=O)=O)C2)c1C.O=CO.
What is the InChIKey of [1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid?
The InChIKey is BYMOETCBUYINQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S.CH2O2/c1-8-5-13-14-11(9(8)2)15-4-3-10(6-15)7-18(12,16)17;2-1-3/h5,10H,3-4,6-7H2,1-2H3,(H2,12,16,17);1H,(H,2,3).
What are the key properties of [1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid?
[1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid has a molecular weight of 316.38 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,5-dimethylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide;formic acid is sourced from PubChem (CID 163334166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).