2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one

C23H22N8O — CID 20604730

IUPAC2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
SMILESCCCc1n[nH]c(=O)c2nc(C)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIInChI=1S/C23H22N8O/c1-3-6-19-21-20(23(32)28-25-19)24-14(2)31(21)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)22-26-29-30-27-22/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,26,27,29,30)
InChIKeyNETSPQHESPJDIB-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.28
Rot. Bonds6

About 2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one

2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one (PubChem CID 20604730) has the molecular formula C23H22N8O and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
PubChem CID20604730
Molecular FormulaC23H22N8O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
SMILESCCCc1n[nH]c(=O)c2nc(C)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIInChI=1S/C23H22N8O/c1-3-6-19-21-20(23(32)28-25-19)24-14(2)31(21)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)22-26-29-30-27-22/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,26,27,29,30)
InChIKeyNETSPQHESPJDIB-UHFFFAOYSA-N
XLogP3.28
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one?
The IUPAC name of 2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one (CID 20604730) is 2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one?
The canonical SMILES for 2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one is CCCc1n[nH]c(=O)c2nc(C)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12.
What is the InChIKey of 2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one?
The InChIKey is NETSPQHESPJDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O/c1-3-6-19-21-20(23(32)28-25-19)24-14(2)31(21)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)22-26-29-30-27-22/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,26,27,29,30).
What are the key properties of 2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one?
2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one has a molecular weight of 426.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 20604730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).