5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile

C13H12FN3O — CID 114013035

IUPAC5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile
SMILESCCn1cc(OCc2ccc(F)c(C#N)c2)cn1
InChIInChI=1S/C13H12FN3O/c1-2-17-8-12(7-16-17)18-9-10-3-4-13(14)11(5-10)6-15/h3-5,7-8H,2,9H2,1H3
InChIKeyNIPLKMRUXDEQOV-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.49
Rot. Bonds4

About 5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile

5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile (PubChem CID 114013035) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile
PubChem CID114013035
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile
SMILESCCn1cc(OCc2ccc(F)c(C#N)c2)cn1
InChIInChI=1S/C13H12FN3O/c1-2-17-8-12(7-16-17)18-9-10-3-4-13(14)11(5-10)6-15/h3-5,7-8H,2,9H2,1H3
InChIKeyNIPLKMRUXDEQOV-UHFFFAOYSA-N
XLogP2.49
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(1-ethylpyrazol-4-yl)oxymethyl]quinoline
CID 116804581
2-fluoro-5-[(4-propylphenoxy)methyl]benzonitrile
CID 107882225
1-ethyl-4-[(1-ethylpyrazol-4-yl)methoxy]pyrazole
CID 116804612
2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
CID 107882405
4-[(3-bromo-4-methoxyphenyl)methoxy]-1-ethylpyrazole
CID 116804533
5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758764
3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 116800034
4-fluoro-2-[(1-propylpyrazol-4-yl)oxymethyl]benzonitrile
CID 107909495
2-fluoro-5-[(1-propylpyrazol-4-yl)oxymethyl]benzoic acid
CID 107881276
2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile
CID 168900803
methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
CID 103758781
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile (CID 114013035) is 5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile is CCn1cc(OCc2ccc(F)c(C#N)c2)cn1.
What is the InChIKey of 5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile?
The InChIKey is NIPLKMRUXDEQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c1-2-17-8-12(7-16-17)18-9-10-3-4-13(14)11(5-10)6-15/h3-5,7-8H,2,9H2,1H3.
What are the key properties of 5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile?
5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile has a molecular weight of 245.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 114013035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).