potassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide

C13H15BF3KN2O — CID 64772926

IUPACpotassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide
SMILESCC(C)n1ccc(COc2ccc([B-](F)(F)F)cc2)n1.[K+]
InChIInChI=1S/C13H15BF3N2O.K/c1-10(2)19-8-7-12(18-19)9-20-13-5-3-11(4-6-13)14(15,16)17;/h3-8,10H,9H2,1-2H3;/q-1;+1
InChIKeyANNRHMAMCLFGAK-UHFFFAOYSA-N
MW322.18 g/mol
LogP0.10
Rot. Bonds5

About potassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide

potassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide (PubChem CID 64772926) has the molecular formula C13H15BF3KN2O and a molecular weight of 322.18 g/mol. Its IUPAC name is potassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide
PubChem CID64772926
Molecular FormulaC13H15BF3KN2O
Molecular Weight322.18 g/mol
Exact Mass322.09
IUPAC Namepotassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide
SMILESCC(C)n1ccc(COc2ccc([B-](F)(F)F)cc2)n1.[K+]
InChIInChI=1S/C13H15BF3N2O.K/c1-10(2)19-8-7-12(18-19)9-20-13-5-3-11(4-6-13)14(15,16)17;/h3-8,10H,9H2,1-2H3;/q-1;+1
InChIKeyANNRHMAMCLFGAK-UHFFFAOYSA-N
XLogP0.10
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 50.10
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

[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide
CID 113240237
trifluoro-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide
CID 64773108
3-[[4-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772205
(1S)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 64771249
(1R)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]propan-1-ol
CID 64773103
4-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]butan-2-amine
CID 64772318
(1R)-1-[2-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 107720241
3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
CID 64801510
1-[3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 64772319
1-[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 64783982
trifluoro-[4-[(2-methyltetrazol-5-yl)methoxy]phenyl]boranuide
CID 107044287
4-[(1-propan-2-ylpyrazol-3-yl)methoxy]thiophene-2-carboxylic acid
CID 66437561

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide?
The IUPAC name of potassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide (CID 64772926) is potassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide?
The canonical SMILES for potassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide is CC(C)n1ccc(COc2ccc([B-](F)(F)F)cc2)n1.[K+].
What is the InChIKey of potassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide?
The InChIKey is ANNRHMAMCLFGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BF3N2O.K/c1-10(2)19-8-7-12(18-19)9-20-13-5-3-11(4-6-13)14(15,16)17;/h3-8,10H,9H2,1-2H3;/q-1;+1.
What are the key properties of potassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide?
potassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide has a molecular weight of 322.18 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boranuide is sourced from PubChem (CID 64772926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).