3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one

C22H23N7O2 — CID 70871403

IUPAC3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncn(CC5(C)COC5)n4)c3)n2)cn1
InChIInChI=1S/C22H23N7O2/c1-22(13-31-14-22)12-28-15-23-21(26-28)17-5-3-4-16(8-17)9-19-20(30)6-7-29(25-19)18-10-24-27(2)11-18/h3-8,10-11,15H,9,12-14H2,1-2H3
InChIKeyQKZXVQSBOYQMCF-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.85
Rot. Bonds6

About 3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one

3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (PubChem CID 70871403) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.

Molecular Properties

Compound Name3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
PubChem CID70871403
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncn(CC5(C)COC5)n4)c3)n2)cn1
InChIInChI=1S/C22H23N7O2/c1-22(13-31-14-22)12-28-15-23-21(26-28)17-5-3-4-16(8-17)9-19-20(30)6-7-29(25-19)18-10-24-27(2)11-18/h3-8,10-11,15H,9,12-14H2,1-2H3
InChIKeyQKZXVQSBOYQMCF-UHFFFAOYSA-N
XLogP1.85
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one with MolForge

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Launch Full Analysis

Related Compounds

1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one
CID 70871422
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67344539
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67341644
3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 53308178
N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 67325997
3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67379300
1-(1-methylpyrazol-4-yl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyridazin-4-one
CID 67322545
1-(1-methylpyrazol-4-yl)-3-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyridazin-4-one
CID 53308325
3-[[3-[5-[2-methoxyethyl(methyl)amino]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67340286
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(pyridin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871354
3-[[3-(5-methyl-1H-imidazol-2-yl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67342289
4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid
CID 67380315

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The IUPAC name of 3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (CID 70871403) is 3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.
What is the SMILES notation for 3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The canonical SMILES for 3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is Cn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncn(CC5(C)COC5)n4)c3)n2)cn1.
What is the InChIKey of 3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The InChIKey is QKZXVQSBOYQMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-22(13-31-14-22)12-28-15-23-21(26-28)17-5-3-4-16(8-17)9-19-20(30)6-7-29(25-19)18-10-24-27(2)11-18/h3-8,10-11,15H,9,12-14H2,1-2H3.
What are the key properties of 3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one has a molecular weight of 417.47 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is sourced from PubChem (CID 70871403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).