3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde

C11H9FN2O2 — CID 59599806

IUPAC3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde
SMILESCn1cc(-c2cc(F)c(O)c(C=O)c2)cn1
InChIInChI=1S/C11H9FN2O2/c1-14-5-9(4-13-14)7-2-8(6-15)11(16)10(12)3-7/h2-6,16H,1H3
InChIKeyXAOXIRUBTMMLDX-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.74
Rot. Bonds2

About 3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde

3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde (PubChem CID 59599806) has the molecular formula C11H9FN2O2 and a molecular weight of 220.20 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde
PubChem CID59599806
Molecular FormulaC11H9FN2O2
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Name3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde
SMILESCn1cc(-c2cc(F)c(O)c(C=O)c2)cn1
InChIInChI=1S/C11H9FN2O2/c1-14-5-9(4-13-14)7-2-8(6-15)11(16)10(12)3-7/h2-6,16H,1H3
InChIKeyXAOXIRUBTMMLDX-UHFFFAOYSA-N
XLogP1.74
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde?
The IUPAC name of 3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde (CID 59599806) is 3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde?
The canonical SMILES for 3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde is Cn1cc(-c2cc(F)c(O)c(C=O)c2)cn1.
What is the InChIKey of 3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde?
The InChIKey is XAOXIRUBTMMLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2/c1-14-5-9(4-13-14)7-2-8(6-15)11(16)10(12)3-7/h2-6,16H,1H3.
What are the key properties of 3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde?
3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde has a molecular weight of 220.20 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde is sourced from PubChem (CID 59599806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).