2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde

C15H16BrFN2O2 — CID 115955823

IUPAC2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde
SMILESCCc1nn(CC)c(COc2c(F)cccc2C=O)c1Br
InChIInChI=1S/C15H16BrFN2O2/c1-3-12-14(16)13(19(4-2)18-12)9-21-15-10(8-20)6-5-7-11(15)17/h5-8H,3-4,9H2,1-2H3
InChIKeyFAXBDKZHUQKFFN-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.76
Rot. Bonds6

About 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde

2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde (PubChem CID 115955823) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde
PubChem CID115955823
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde
SMILESCCc1nn(CC)c(COc2c(F)cccc2C=O)c1Br
InChIInChI=1S/C15H16BrFN2O2/c1-3-12-14(16)13(19(4-2)18-12)9-21-15-10(8-20)6-5-7-11(15)17/h5-8H,3-4,9H2,1-2H3
InChIKeyFAXBDKZHUQKFFN-UHFFFAOYSA-N
XLogP3.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-fluorobenzaldehyde
CID 112611835
3-fluoro-2-[(1-methylindazol-3-yl)methoxy]benzaldehyde
CID 115955824
1-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 115952558
2-[(5-bromo-2-pyridinyl)methoxy]-3-fluorobenzaldehyde
CID 104797513
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde
CID 66408142
3-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzaldehyde
CID 112611794
3-fluoro-2-(2-hydroxybutoxy)benzaldehyde
CID 112611734
3-fluoro-2-[(3-fluorophenyl)methoxy]benzaldehyde
CID 112611552
4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole
CID 83066068
3-fluoro-2-(pyridin-3-ylmethoxy)benzaldehyde
CID 112611761
3-fluoro-2-prop-2-enoxybenzaldehyde
CID 112611625
2-[(2,5-difluorophenyl)methoxy]-3-fluorobenzaldehyde
CID 112611763

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde?
The IUPAC name of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde (CID 115955823) is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde.
What is the SMILES notation for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde?
The canonical SMILES for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde is CCc1nn(CC)c(COc2c(F)cccc2C=O)c1Br.
What is the InChIKey of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde?
The InChIKey is FAXBDKZHUQKFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c1-3-12-14(16)13(19(4-2)18-12)9-21-15-10(8-20)6-5-7-11(15)17/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde?
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde has a molecular weight of 355.21 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde is sourced from PubChem (CID 115955823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).