[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide

C12H13BF3N2O- — CID 63677026

IUPAC[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide
SMILESCCn1cc(COc2ccccc2[B-](F)(F)F)cn1
InChIInChI=1S/C12H13BF3N2O/c1-2-18-8-10(7-17-18)9-19-12-6-4-3-5-11(12)13(14,15)16/h3-8H,2,9H2,1H3/q-1
InChIKeyFKCUWJTVIHXUTO-UHFFFAOYSA-N
MW269.06 g/mol
LogP2.54
Rot. Bonds5

About [2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide

[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide (PubChem CID 63677026) has the molecular formula C12H13BF3N2O- and a molecular weight of 269.06 g/mol. Its IUPAC name is [2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide
PubChem CID63677026
Molecular FormulaC12H13BF3N2O-
Molecular Weight269.06 g/mol
Exact Mass269.11
IUPAC Name[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide
SMILESCCn1cc(COc2ccccc2[B-](F)(F)F)cn1
InChIInChI=1S/C12H13BF3N2O/c1-2-18-8-10(7-17-18)9-19-12-6-4-3-5-11(12)13(14,15)16/h3-8H,2,9H2,1H3/q-1
InChIKeyFKCUWJTVIHXUTO-UHFFFAOYSA-N
XLogP2.54
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-[(2-fluorophenoxy)methyl]pyrazole
CID 64766010
potassium trifluoro-[2-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide
CID 63675296
1-[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 62126496
(1S)-1-[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 78936450
2-[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 62126855
1-[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-N-methylethanamine
CID 62125623
3-[(1-ethylpyrazol-4-yl)methoxy]naphthalen-2-ol
CID 62125688
1-[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-N-methylpropan-1-amine
CID 62128091
1-ethyl-4-[(1-ethylpyrazol-4-yl)methoxy]pyrazole
CID 116804612
trifluoro-[2-(pyridin-4-ylmethoxy)phenyl]boranuide
CID 63677237
2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 114322950
4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline
CID 63600050

Frequently Asked Questions

What is the IUPAC name of [2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide?
The IUPAC name of [2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide (CID 63677026) is [2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide.
What is the SMILES notation for [2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide?
The canonical SMILES for [2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide is CCn1cc(COc2ccccc2[B-](F)(F)F)cn1.
What is the InChIKey of [2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide?
The InChIKey is FKCUWJTVIHXUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BF3N2O/c1-2-18-8-10(7-17-18)9-19-12-6-4-3-5-11(12)13(14,15)16/h3-8H,2,9H2,1H3/q-1.
What are the key properties of [2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide?
[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide has a molecular weight of 269.06 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide is sourced from PubChem (CID 63677026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).