2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one

C28H23Cl3N4O — CID 25073568

IUPAC2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one
SMILESCC(C)(C)c1ccc(Cn2nc3cc(-c4ccc(Cl)cc4Cl)n(-c4ccc(Cl)cc4)nc-3c2=O)cc1
InChIInChI=1S/C28H23Cl3N4O/c1-28(2,3)18-6-4-17(5-7-18)16-34-27(36)26-24(32-34)15-25(22-13-10-20(30)14-23(22)31)35(33-26)21-11-8-19(29)9-12-21/h4-15H,16H2,1-3H3
InChIKeyMGMVBDCKFKFOSY-UHFFFAOYSA-N
MW537.88 g/mol
LogP7.51
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one

2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one (PubChem CID 25073568) has the molecular formula C28H23Cl3N4O and a molecular weight of 537.88 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one
PubChem CID25073568
Molecular FormulaC28H23Cl3N4O
Molecular Weight537.88 g/mol
Exact Mass536.09
IUPAC Name2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one
SMILESCC(C)(C)c1ccc(Cn2nc3cc(-c4ccc(Cl)cc4Cl)n(-c4ccc(Cl)cc4)nc-3c2=O)cc1
InChIInChI=1S/C28H23Cl3N4O/c1-28(2,3)18-6-4-17(5-7-18)16-34-27(36)26-24(32-34)15-25(22-13-10-20(30)14-23(22)31)35(33-26)21-11-8-19(29)9-12-21/h4-15H,16H2,1-3H3
InChIKeyMGMVBDCKFKFOSY-UHFFFAOYSA-N
XLogP7.51
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.88
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one (CID 25073568) is 2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one is CC(C)(C)c1ccc(Cn2nc3cc(-c4ccc(Cl)cc4Cl)n(-c4ccc(Cl)cc4)nc-3c2=O)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one?
The InChIKey is MGMVBDCKFKFOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3N4O/c1-28(2,3)18-6-4-17(5-7-18)16-34-27(36)26-24(32-34)15-25(22-13-10-20(30)14-23(22)31)35(33-26)21-11-8-19(29)9-12-21/h4-15H,16H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one?
2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one has a molecular weight of 537.88 g/mol, XLogP of 7.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazolo[4,3-c]pyridazin-3-one is sourced from PubChem (CID 25073568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).