3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile

C21H19N3O2 — CID 142944613

IUPAC3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
SMILESCc1cc(C#N)cc(Oc2cc(Cc3cc(C)c(=O)[nH]n3)ccc2C)c1
InChIInChI=1S/C21H19N3O2/c1-13-6-17(12-22)10-19(7-13)26-20-11-16(5-4-14(20)2)9-18-8-15(3)21(25)24-23-18/h4-8,10-11H,9H2,1-3H3,(H,24,25)
InChIKeyRXUDDKBPZRSNCQ-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.95
Rot. Bonds4

About 3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile

3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile (PubChem CID 142944613) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
PubChem CID142944613
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
SMILESCc1cc(C#N)cc(Oc2cc(Cc3cc(C)c(=O)[nH]n3)ccc2C)c1
InChIInChI=1S/C21H19N3O2/c1-13-6-17(12-22)10-19(7-13)26-20-11-16(5-4-14(20)2)9-18-8-15(3)21(25)24-23-18/h4-8,10-11H,9H2,1-3H3,(H,24,25)
InChIKeyRXUDDKBPZRSNCQ-UHFFFAOYSA-N
XLogP3.95
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 58820126
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18440004
2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile
CID 58820023
4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile
CID 18440063
3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18439986
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734
3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile
CID 130436030
3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 18440033
3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile
CID 18440014
3-[2-methyl-5-[(5-methyl-1,6-dihydropyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 142944669
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methylpyrazol-3-yl)acetamide
CID 67481878

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile?
The IUPAC name of 3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile (CID 142944613) is 3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile.
What is the SMILES notation for 3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile?
The canonical SMILES for 3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile is Cc1cc(C#N)cc(Oc2cc(Cc3cc(C)c(=O)[nH]n3)ccc2C)c1.
What is the InChIKey of 3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile?
The InChIKey is RXUDDKBPZRSNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-13-6-17(12-22)10-19(7-13)26-20-11-16(5-4-14(20)2)9-18-8-15(3)21(25)24-23-18/h4-8,10-11H,9H2,1-3H3,(H,24,25).
What are the key properties of 3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile?
3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile has a molecular weight of 345.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile is sourced from PubChem (CID 142944613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).