1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid

C19H24N2O5S — CID 169451307

IUPAC1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid
SMILESCC(C)(C)c1ccc(C(=O)c2c(S(=O)(=O)O)cnn(C(C)(C)C)c2=O)cc1
InChIInChI=1S/C19H24N2O5S/c1-18(2,3)13-9-7-12(8-10-13)16(22)15-14(27(24,25)26)11-20-21(17(15)23)19(4,5)6/h7-11H,1-6H3,(H,24,25,26)
InChIKeyIPLRICHGOQJIJV-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.77
Rot. Bonds3

About 1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid

1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid (PubChem CID 169451307) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid.

Molecular Properties

Compound Name1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid
PubChem CID169451307
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid
SMILESCC(C)(C)c1ccc(C(=O)c2c(S(=O)(=O)O)cnn(C(C)(C)C)c2=O)cc1
InChIInChI=1S/C19H24N2O5S/c1-18(2,3)13-9-7-12(8-10-13)16(22)15-14(27(24,25)26)11-20-21(17(15)23)19(4,5)6/h7-11H,1-6H3,(H,24,25,26)
InChIKeyIPLRICHGOQJIJV-UHFFFAOYSA-N
XLogP2.77
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-tert-butylbenzoyl)cyclobut-3-ene-1,2-dione
CID 142659147
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
2-tert-butyl-3-oxopyridazine-4-carboxylic acid
CID 12778306
5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one
CID 18919212
(4-bromo-1-propylpyrazol-5-yl)-(4-tert-butylphenyl)methanone
CID 115804503
(4-tert-butylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 115809508
2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one
CID 22358133
CID 175176965
CID 175176965
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid?
The IUPAC name of 1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid (CID 169451307) is 1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid.
What is the SMILES notation for 1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid?
The canonical SMILES for 1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid is CC(C)(C)c1ccc(C(=O)c2c(S(=O)(=O)O)cnn(C(C)(C)C)c2=O)cc1.
What is the InChIKey of 1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid?
The InChIKey is IPLRICHGOQJIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-18(2,3)13-9-7-12(8-10-13)16(22)15-14(27(24,25)26)11-20-21(17(15)23)19(4,5)6/h7-11H,1-6H3,(H,24,25,26).
What are the key properties of 1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid?
1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid has a molecular weight of 392.48 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid is sourced from PubChem (CID 169451307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).