2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile

C14H14BrN3O — CID 167914860

IUPAC2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile
SMILESCC(C)n1ccc(COc2cccc(C#N)c2Br)n1
InChIInChI=1S/C14H14BrN3O/c1-10(2)18-7-6-12(17-18)9-19-13-5-3-4-11(8-16)14(13)15/h3-7,10H,9H2,1-2H3
InChIKeyFGIGBPFJBKYTIG-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.68
Rot. Bonds4

About 2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile

2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile (PubChem CID 167914860) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile
PubChem CID167914860
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile
SMILESCC(C)n1ccc(COc2cccc(C#N)c2Br)n1
InChIInChI=1S/C14H14BrN3O/c1-10(2)18-7-6-12(17-18)9-19-13-5-3-4-11(8-16)14(13)15/h3-7,10H,9H2,1-2H3
InChIKeyFGIGBPFJBKYTIG-UHFFFAOYSA-N
XLogP3.68
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole
CID 81496305
3-[[2-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772203
2-bromo-3-propoxybenzonitrile
CID 172915392
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772922
2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
CID 82827376
5-[(1-propan-2-ylpyrazol-3-yl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 65454446
3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64771488
2-bromo-3-(2-methoxyethoxy)benzonitrile
CID 172915395
(1R)-1-[4-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 102946545
3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole
CID 78967539
3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole
CID 107698895
2-[3-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 64772454

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile?
The IUPAC name of 2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile (CID 167914860) is 2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile?
The canonical SMILES for 2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile is CC(C)n1ccc(COc2cccc(C#N)c2Br)n1.
What is the InChIKey of 2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile?
The InChIKey is FGIGBPFJBKYTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c1-10(2)18-7-6-12(17-18)9-19-13-5-3-4-11(8-16)14(13)15/h3-7,10H,9H2,1-2H3.
What are the key properties of 2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile?
2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile has a molecular weight of 320.19 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 167914860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).