3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile

C12H10BrN3O — CID 54909741

IUPAC3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCn2cc(Br)cn2)c1
InChIInChI=1S/C12H10BrN3O/c13-11-8-15-16(9-11)4-5-17-12-3-1-2-10(6-12)7-14/h1-3,6,8-9H,4-5H2
InChIKeyPAMWYTMSSZNTBF-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.60
Rot. Bonds4

About 3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile

3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile (PubChem CID 54909741) has the molecular formula C12H10BrN3O and a molecular weight of 292.14 g/mol. Its IUPAC name is 3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
PubChem CID54909741
Molecular FormulaC12H10BrN3O
Molecular Weight292.14 g/mol
Exact Mass291.00
IUPAC Name3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCn2cc(Br)cn2)c1
InChIInChI=1S/C12H10BrN3O/c13-11-8-15-16(9-11)4-5-17-12-3-1-2-10(6-12)7-14/h1-3,6,8-9H,4-5H2
InChIKeyPAMWYTMSSZNTBF-UHFFFAOYSA-N
XLogP2.60
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
CID 61036070
4-bromo-1-[2-(4-fluorophenoxy)ethyl]pyrazole
CID 60588401
1-[2-(3-bromophenoxy)ethyl]pyrazol-4-ol
CID 116799367
1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone
CID 62728540
3-(6-bromohexoxy)benzonitrile
CID 13450889
4-chloro-1-[2-(3-chlorophenoxy)ethyl]pyrazole
CID 52731677
3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile
CID 75453441
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine
CID 55110916
3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
CID 63539105
4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole
CID 154575757

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile (CID 54909741) is 3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile is N#Cc1cccc(OCCn2cc(Br)cn2)c1.
What is the InChIKey of 3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile?
The InChIKey is PAMWYTMSSZNTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O/c13-11-8-15-16(9-11)4-5-17-12-3-1-2-10(6-12)7-14/h1-3,6,8-9H,4-5H2.
What are the key properties of 3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile?
3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile has a molecular weight of 292.14 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 54909741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).