1-(trifluoromethyl)pyrazole-4-carbaldehyde

C5H3F3N2O — CID 91088026

IUPAC1-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(C(F)(F)F)c1
InChIInChI=1S/C5H3F3N2O/c6-5(7,8)10-2-4(3-11)1-9-10/h1-3H
InChIKeyCVIZRECPEHSAKE-UHFFFAOYSA-N
MW164.09 g/mol
LogP1.17
Rot. Bonds1

About 1-(trifluoromethyl)pyrazole-4-carbaldehyde

1-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 91088026) has the molecular formula C5H3F3N2O and a molecular weight of 164.09 g/mol. Its IUPAC name is 1-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID91088026
Molecular FormulaC5H3F3N2O
Molecular Weight164.09 g/mol
Exact Mass164.02
IUPAC Name1-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(C(F)(F)F)c1
InChIInChI=1S/C5H3F3N2O/c6-5(7,8)10-2-4(3-11)1-9-10/h1-3H
InChIKeyCVIZRECPEHSAKE-UHFFFAOYSA-N
XLogP1.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.09
LogP ≤ 51.17
H-Bond Donors ≤ 50
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 1-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 91088026) is 1-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(trifluoromethyl)pyrazole-4-carbaldehyde is O=Cc1cnn(C(F)(F)F)c1.
What is the InChIKey of 1-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is CVIZRECPEHSAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O/c6-5(7,8)10-2-4(3-11)1-9-10/h1-3H.
What are the key properties of 1-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 164.09 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 91088026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).