2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid

C21H25N3O5S — CID 11539261

IUPAC2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid
SMILESC[C@@H]1CCCN1CCc1ccc2cc(-n3ncccc3=O)ccc2c1.O=S(=O)(O)O
InChIInChI=1S/C21H23N3O.H2O4S/c1-16-4-3-12-23(16)13-10-17-6-7-19-15-20(9-8-18(19)14-17)24-21(25)5-2-11-22-24;1-5(2,3)4/h2,5-9,11,14-16H,3-4,10,12-13H2,1H3;(H2,1,2,3,4)/t16-;/m1./s1
InChIKeyNWDGXVOVYTVLCI-PKLMIRHRSA-N
MW431.51 g/mol
LogP2.76
Rot. Bonds4

About 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid

2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid (PubChem CID 11539261) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid.

Molecular Properties

Compound Name2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid
PubChem CID11539261
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid
SMILESC[C@@H]1CCCN1CCc1ccc2cc(-n3ncccc3=O)ccc2c1.O=S(=O)(O)O
InChIInChI=1S/C21H23N3O.H2O4S/c1-16-4-3-12-23(16)13-10-17-6-7-19-15-20(9-8-18(19)14-17)24-21(25)5-2-11-22-24;1-5(2,3)4/h2,5-9,11,14-16H,3-4,10,12-13H2,1H3;(H2,1,2,3,4)/t16-;/m1./s1
InChIKeyNWDGXVOVYTVLCI-PKLMIRHRSA-N
XLogP2.76
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one
CID 11583223
2-[4-[1-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]pyridazin-3-one
CID 90384055
(2R)-2-methyl-1-[2-[6-(4-methylphenyl)naphthalen-2-yl]ethyl]pyrrolidine
CID 11602364
2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]-1,3-thiazole
CID 52917809
6-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-2-pyridin-3-ylquinazoline
CID 11723421
3-chloro-6-[6-[2-(2-methylpyrrolidin-1-yl)ethyl]naphthalen-2-yl]pyridazine
CID 76529530
4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062
2-methyl-3-[6-[2-(2-methylpyrrolidin-1-yl)ethyl]quinolin-2-yl]-1,8-naphthyridine
CID 11574500
[6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride
CID 70551238
2-(6-chloro-3-pyridinyl)-6-[2-(2-methylpyrrolidin-1-yl)ethyl]quinoline
CID 87964253
2-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline
CID 11618861
4-[6-[2-(2-methylpiperidin-1-yl)ethyl]naphthalen-2-yl]benzonitrile
CID 57418062

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid?
The IUPAC name of 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid (CID 11539261) is 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid.
What is the SMILES notation for 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid?
The canonical SMILES for 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid is C[C@@H]1CCCN1CCc1ccc2cc(-n3ncccc3=O)ccc2c1.O=S(=O)(O)O.
What is the InChIKey of 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid?
The InChIKey is NWDGXVOVYTVLCI-PKLMIRHRSA-N. The full InChI is InChI=1S/C21H23N3O.H2O4S/c1-16-4-3-12-23(16)13-10-17-6-7-19-15-20(9-8-18(19)14-17)24-21(25)5-2-11-22-24;1-5(2,3)4/h2,5-9,11,14-16H,3-4,10,12-13H2,1H3;(H2,1,2,3,4)/t16-;/m1./s1.
What are the key properties of 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid?
2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid has a molecular weight of 431.51 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one;sulfuric acid is sourced from PubChem (CID 11539261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).