3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile

C12H10BrN3O — CID 116801191

IUPAC3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile
SMILESCCn1cc(Oc2ccc(C#N)cc2Br)cn1
InChIInChI=1S/C12H10BrN3O/c1-2-16-8-10(7-15-16)17-12-4-3-9(6-14)5-11(12)13/h3-5,7-8H,2H2,1H3
InChIKeyMZAGTLHLXBWAJI-UHFFFAOYSA-N
MW292.14 g/mol
LogP3.33
Rot. Bonds3

About 3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile

3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile (PubChem CID 116801191) has the molecular formula C12H10BrN3O and a molecular weight of 292.14 g/mol. Its IUPAC name is 3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile
PubChem CID116801191
Molecular FormulaC12H10BrN3O
Molecular Weight292.14 g/mol
Exact Mass291.00
IUPAC Name3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile
SMILESCCn1cc(Oc2ccc(C#N)cc2Br)cn1
InChIInChI=1S/C12H10BrN3O/c1-2-16-8-10(7-15-16)17-12-4-3-9(6-14)5-11(12)13/h3-5,7-8H,2H2,1H3
InChIKeyMZAGTLHLXBWAJI-UHFFFAOYSA-N
XLogP3.33
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-ethylpyrazol-4-yl)oxypyridine-4-carbonitrile
CID 116801198
1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 114061875
3-bromo-4-(3,5-dimethylphenoxy)benzonitrile
CID 82797320
4-(1-ethylpyrazol-4-yl)oxy-3-fluoroaniline
CID 116800238
5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid
CID 114896196
5-amino-6-(1-ethylpyrazol-4-yl)oxypyridine-3-carbonitrile
CID 103469812
2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile
CID 107534446
4-(4-bromophenoxy)-1-ethylpyrazole
CID 117229573
3-ethoxy-4-[(1-ethylpyrazol-4-yl)methoxy]benzonitrile
CID 62127952
[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methanol
CID 116801961
5-bromo-2-(1-ethylpyrazol-4-yl)oxy-4-fluoroaniline
CID 116800312
5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile
CID 116801252

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile?
The IUPAC name of 3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile (CID 116801191) is 3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile.
What is the SMILES notation for 3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile?
The canonical SMILES for 3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile is CCn1cc(Oc2ccc(C#N)cc2Br)cn1.
What is the InChIKey of 3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile?
The InChIKey is MZAGTLHLXBWAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O/c1-2-16-8-10(7-15-16)17-12-4-3-9(6-14)5-11(12)13/h3-5,7-8H,2H2,1H3.
What are the key properties of 3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile?
3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile has a molecular weight of 292.14 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile is sourced from PubChem (CID 116801191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).