3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile

C14H13BrN4O — CID 166307034

IUPAC3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile
SMILESCn1cc(OC2CN(c3c(Br)cccc3C#N)C2)cn1
InChIInChI=1S/C14H13BrN4O/c1-18-7-11(6-17-18)20-12-8-19(9-12)14-10(5-16)3-2-4-13(14)15/h2-4,6-7,12H,8-9H2,1H3
InChIKeyRXSVXZBVENSCIK-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.32
Rot. Bonds3

About 3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile

3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile (PubChem CID 166307034) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile
PubChem CID166307034
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile
SMILESCn1cc(OC2CN(c3c(Br)cccc3C#N)C2)cn1
InChIInChI=1S/C14H13BrN4O/c1-18-7-11(6-17-18)20-12-8-19(9-12)14-10(5-16)3-2-4-13(14)15/h2-4,6-7,12H,8-9H2,1H3
InChIKeyRXSVXZBVENSCIK-UHFFFAOYSA-N
XLogP2.32
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-methyl-6-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile
CID 166307037
2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile
CID 115753079
3-bromo-2-piperidin-1-ylbenzonitrile
CID 171316325
5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 114891101
3-(1-methylpyrazol-4-yl)oxycyclobutan-1-one
CID 116794278
2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile
CID 169246680
(3S)-1-methyl-3-(1-methylpyrazol-4-yl)oxypiperidine
CID 176675609
4-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 83619748
1-methyl-4-(1-propan-2-ylpyrrolidin-3-yl)oxypyrazole
CID 176693054
ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate
CID 171316300
(1-methylpyrazol-4-yl) 3-cyanobenzoate
CID 86814188
4-(3-bromophenoxy)-1-methylpyrazole
CID 115047051

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile?
The IUPAC name of 3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile (CID 166307034) is 3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile.
What is the SMILES notation for 3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile?
The canonical SMILES for 3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile is Cn1cc(OC2CN(c3c(Br)cccc3C#N)C2)cn1.
What is the InChIKey of 3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile?
The InChIKey is RXSVXZBVENSCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-18-7-11(6-17-18)20-12-8-19(9-12)14-10(5-16)3-2-4-13(14)15/h2-4,6-7,12H,8-9H2,1H3.
What are the key properties of 3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile?
3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile has a molecular weight of 333.19 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile is sourced from PubChem (CID 166307034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).