2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one

C19H26ClN3O — CID 24864464

IUPAC2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one
SMILESCC(C)(C)c1ccc(CNc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C19H26ClN3O/c1-18(2,3)14-9-7-13(8-10-14)11-21-15-12-22-23(19(4,5)6)17(24)16(15)20/h7-10,12,21H,11H2,1-6H3
InChIKeyPBTHIBHHFKIOLS-UHFFFAOYSA-N
MW347.89 g/mol
LogP4.56
Rot. Bonds3

About 2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one

2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one (PubChem CID 24864464) has the molecular formula C19H26ClN3O and a molecular weight of 347.89 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one
PubChem CID24864464
Molecular FormulaC19H26ClN3O
Molecular Weight347.89 g/mol
Exact Mass347.18
IUPAC Name2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one
SMILESCC(C)(C)c1ccc(CNc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C19H26ClN3O/c1-18(2,3)14-9-7-13(8-10-14)11-21-15-12-22-23(19(4,5)6)17(24)16(15)20/h7-10,12,21H,11H2,1-6H3
InChIKeyPBTHIBHHFKIOLS-UHFFFAOYSA-N
XLogP4.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one (CID 24864464) is 2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one is CC(C)(C)c1ccc(CNc2cnn(C(C)(C)C)c(=O)c2Cl)cc1.
What is the InChIKey of 2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one?
The InChIKey is PBTHIBHHFKIOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O/c1-18(2,3)14-9-7-13(8-10-14)11-21-15-12-22-23(19(4,5)6)17(24)16(15)20/h7-10,12,21H,11H2,1-6H3.
What are the key properties of 2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one?
2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one has a molecular weight of 347.89 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one is sourced from PubChem (CID 24864464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).