5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde

C11H9FN2O2 — CID 84685379

IUPAC5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCn1[nH]c(-c2ccccc2F)c(C=O)c1=O
InChIInChI=1S/C11H9FN2O2/c1-14-11(16)8(6-15)10(13-14)7-4-2-3-5-9(7)12/h2-6,13H,1H3
InChIKeyXBVLHFKOBHEPAN-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.33
Rot. Bonds2

About 5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde

5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde (PubChem CID 84685379) has the molecular formula C11H9FN2O2 and a molecular weight of 220.20 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
PubChem CID84685379
Molecular FormulaC11H9FN2O2
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Name5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCn1[nH]c(-c2ccccc2F)c(C=O)c1=O
InChIInChI=1S/C11H9FN2O2/c1-14-11(16)8(6-15)10(13-14)7-4-2-3-5-9(7)12/h2-6,13H,1H3
InChIKeyXBVLHFKOBHEPAN-UHFFFAOYSA-N
XLogP1.33
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde (CID 84685379) is 5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde is Cn1[nH]c(-c2ccccc2F)c(C=O)c1=O.
What is the InChIKey of 5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The InChIKey is XBVLHFKOBHEPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2/c1-14-11(16)8(6-15)10(13-14)7-4-2-3-5-9(7)12/h2-6,13H,1H3.
What are the key properties of 5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde has a molecular weight of 220.20 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 84685379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).