5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde

C5H5FN2O — CID 89008781

IUPAC5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1CF
InChIInChI=1S/C5H5FN2O/c6-1-5-4(3-9)2-7-8-5/h2-3H,1H2,(H,7,8)
InChIKeyXAPDVYZFYIVFCS-UHFFFAOYSA-N
MW128.11 g/mol
LogP0.69
Rot. Bonds2

About 5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde

5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 89008781) has the molecular formula C5H5FN2O and a molecular weight of 128.11 g/mol. Its IUPAC name is 5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde
PubChem CID89008781
Molecular FormulaC5H5FN2O
Molecular Weight128.11 g/mol
Exact Mass128.04
IUPAC Name5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1CF
InChIInChI=1S/C5H5FN2O/c6-1-5-4(3-9)2-7-8-5/h2-3H,1H2,(H,7,8)
InChIKeyXAPDVYZFYIVFCS-UHFFFAOYSA-N
XLogP0.69
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.11
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(fluoromethyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde (CID 89008781) is 5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde is O=Cc1cn[nH]c1CF.
What is the InChIKey of 5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is XAPDVYZFYIVFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FN2O/c6-1-5-4(3-9)2-7-8-5/h2-3H,1H2,(H,7,8).
What are the key properties of 5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde?
5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 128.11 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 89008781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).