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

C12H10BrN3O — CID 61036070

IUPAC4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCn2cc(Br)cn2)cc1
InChIInChI=1S/C12H10BrN3O/c13-11-8-15-16(9-11)5-6-17-12-3-1-10(7-14)2-4-12/h1-4,8-9H,5-6H2
InChIKeyJACAMMJPMGEYBQ-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.60
Rot. Bonds4

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

4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile (PubChem CID 61036070) has the molecular formula C12H10BrN3O and a molecular weight of 292.14 g/mol. Its IUPAC name is 4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
PubChem CID61036070
Molecular FormulaC12H10BrN3O
Molecular Weight292.14 g/mol
Exact Mass291.00
IUPAC Name4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCn2cc(Br)cn2)cc1
InChIInChI=1S/C12H10BrN3O/c13-11-8-15-16(9-11)5-6-17-12-3-1-10(7-14)2-4-12/h1-4,8-9H,5-6H2
InChIKeyJACAMMJPMGEYBQ-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

3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
CID 54909741
4-bromo-1-[2-(4-fluorophenoxy)ethyl]pyrazole
CID 60588401
4-bromo-1-(2-methoxyethyl)pyrazole
CID 23247855
4-[2-(5-bromo-2-pyridinyl)ethoxy]benzonitrile
CID 169435503
1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one
CID 62728210
4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile
CID 43289176
4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole
CID 154575757
1-[2-(4-fluorophenoxy)ethyl]pyrazol-4-amine
CID 50999569
1-[2-(4-methoxyphenoxy)ethyl]pyrazol-4-amine
CID 62137352
1-[2-(4-ethoxyphenoxy)ethyl]pyrazol-4-amine
CID 62138455
N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 62732152
1-[2-(4-bromophenoxy)ethyl]pyrazole
CID 46739423

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile (CID 61036070) is 4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile is N#Cc1ccc(OCCn2cc(Br)cn2)cc1.
What is the InChIKey of 4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile?
The InChIKey is JACAMMJPMGEYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O/c13-11-8-15-16(9-11)5-6-17-12-3-1-10(7-14)2-4-12/h1-4,8-9H,5-6H2.
What are the key properties of 4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile?
4-[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 4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 61036070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).