6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile

C18H21N5O — CID 126927727

IUPAC6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(c3ccc(C#N)cn3)C2)n1
InChIInChI=1S/C18H21N5O/c1-18(2,3)15-5-7-17(24)23(21-15)12-14-10-22(11-14)16-6-4-13(8-19)9-20-16/h4-7,9,14H,10-12H2,1-3H3
InChIKeyCYKJLCAADDXOEX-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.94
Rot. Bonds3

About 6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile

6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile (PubChem CID 126927727) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile
PubChem CID126927727
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(c3ccc(C#N)cn3)C2)n1
InChIInChI=1S/C18H21N5O/c1-18(2,3)15-5-7-17(24)23(21-15)12-14-10-22(11-14)16-6-4-13(8-19)9-20-16/h4-7,9,14H,10-12H2,1-3H3
InChIKeyCYKJLCAADDXOEX-UHFFFAOYSA-N
XLogP1.94
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile
CID 126926978
6-tert-butyl-2-(cyclopropylmethyl)pyridazin-3-one
CID 126857323
6-tert-butyl-2-[(1-pyrido[3,4-d]pyrimidin-4-ylazetidin-3-yl)methyl]pyridazin-3-one
CID 126928070
6-tert-butyl-2-[[1-(2-cyclopropyl-6-methylpyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927797
6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927995
6-tert-butyl-2-[[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126928071
6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927754
6-tert-butyl-2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927631
6-[4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 155798913
6-tert-butyl-2-[[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927984
3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile
CID 126862595
6-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927752

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile (CID 126927727) is 6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile is CC(C)(C)c1ccc(=O)n(CC2CN(c3ccc(C#N)cn3)C2)n1.
What is the InChIKey of 6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is CYKJLCAADDXOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-18(2,3)15-5-7-17(24)23(21-15)12-14-10-22(11-14)16-6-4-13(8-19)9-20-16/h4-7,9,14H,10-12H2,1-3H3.
What are the key properties of 6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile?
6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 323.40 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 126927727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).