2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile

C13H11BrFN3O — CID 107534446

IUPAC2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile
SMILESCCCn1cc(Oc2ccc(C#N)c(Br)c2F)cn1
InChIInChI=1S/C13H11BrFN3O/c1-2-5-18-8-10(7-17-18)19-11-4-3-9(6-16)12(14)13(11)15/h3-4,7-8H,2,5H2,1H3
InChIKeyTWOYYAQDIRSDQI-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.86
Rot. Bonds4

About 2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile

2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile (PubChem CID 107534446) has the molecular formula C13H11BrFN3O and a molecular weight of 324.15 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile
PubChem CID107534446
Molecular FormulaC13H11BrFN3O
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC Name2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile
SMILESCCCn1cc(Oc2ccc(C#N)c(Br)c2F)cn1
InChIInChI=1S/C13H11BrFN3O/c1-2-5-18-8-10(7-17-18)19-11-4-3-9(6-16)12(14)13(11)15/h3-4,7-8H,2,5H2,1H3
InChIKeyTWOYYAQDIRSDQI-UHFFFAOYSA-N
XLogP3.86
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile
CID 116801252
4-fluoro-2-[(1-propylpyrazol-4-yl)oxymethyl]benzonitrile
CID 107909495
3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile
CID 116801191
1-[5-bromo-2-(1-propylpyrazol-4-yl)oxyphenyl]ethanol
CID 116801996
5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 114891101
3-(1-ethylpyrazol-4-yl)oxypyridine-4-carbonitrile
CID 116801198
2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile
CID 107534385
2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile
CID 107534343
5-bromo-N'-hydroxy-2-(1-propylpyrazol-4-yl)oxybenzenecarboximidamide
CID 114892810
1-[2-fluoro-6-(1-propylpyrazol-4-yl)oxyphenyl]ethanamine
CID 116801704
2-(1-propylpyrazol-4-yl)oxyacetonitrile
CID 116805140
5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzenecarboximidamide
CID 116801547

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile (CID 107534446) is 2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile is CCCn1cc(Oc2ccc(C#N)c(Br)c2F)cn1.
What is the InChIKey of 2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile?
The InChIKey is TWOYYAQDIRSDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O/c1-2-5-18-8-10(7-17-18)19-11-4-3-9(6-16)12(14)13(11)15/h3-4,7-8H,2,5H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile?
2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile has a molecular weight of 324.15 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile is sourced from PubChem (CID 107534446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).