3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde

C13H13FN2O2 — CID 114067267

IUPAC3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde
SMILESCC(C)n1cc(Oc2c(F)cccc2C=O)cn1
InChIInChI=1S/C13H13FN2O2/c1-9(2)16-7-11(6-15-16)18-13-10(8-17)4-3-5-12(13)14/h3-9H,1-2H3
InChIKeyWBUQXSFIOBCBIH-UHFFFAOYSA-N
MW248.26 g/mol
LogP3.21
Rot. Bonds4

About 3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde

3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde (PubChem CID 114067267) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde
PubChem CID114067267
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde
SMILESCC(C)n1cc(Oc2c(F)cccc2C=O)cn1
InChIInChI=1S/C13H13FN2O2/c1-9(2)16-7-11(6-15-16)18-13-10(8-17)4-3-5-12(13)14/h3-9H,1-2H3
InChIKeyWBUQXSFIOBCBIH-UHFFFAOYSA-N
XLogP3.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.21
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

1-[2-fluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 116801761
1-[2-fluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]-N-methylethanamine
CID 116801808
5-(1-propan-2-ylpyrazol-4-yl)oxyfuran-2-carbaldehyde
CID 116801890
2-(3,4-dichlorophenoxy)-3-fluorobenzaldehyde
CID 89397150
2-(1-propan-2-ylpyrazol-4-yl)oxypyrimidine-5-carbaldehyde
CID 116801891
2-[3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 116804257
4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole
CID 114068060
3-fluoro-2-(1-methoxypropan-2-yloxy)benzaldehyde
CID 112611562
1-[3-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]propan-1-one
CID 114079106
2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-3-fluorobenzaldehyde
CID 148761009
3-chloro-2-(1-propylpyrazol-4-yl)oxybenzaldehyde
CID 114067265
2-(1,3-benzodioxol-5-yloxy)-3-fluorobenzaldehyde
CID 114067205

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde?
The IUPAC name of 3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde (CID 114067267) is 3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde.
What is the SMILES notation for 3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde?
The canonical SMILES for 3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde is CC(C)n1cc(Oc2c(F)cccc2C=O)cn1.
What is the InChIKey of 3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde?
The InChIKey is WBUQXSFIOBCBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-9(2)16-7-11(6-15-16)18-13-10(8-17)4-3-5-12(13)14/h3-9H,1-2H3.
What are the key properties of 3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde?
3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde has a molecular weight of 248.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde is sourced from PubChem (CID 114067267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).