1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde

C6H6F2N2O — CID 19622846

IUPAC1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(CC(F)F)c1
InChIInChI=1S/C6H6F2N2O/c7-6(8)3-10-2-5(4-11)1-9-10/h1-2,4,6H,3H2
InChIKeyFQBYBZSKPXZIAH-UHFFFAOYSA-N
MW160.12 g/mol
LogP0.96
Rot. Bonds3

About 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde

1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde (PubChem CID 19622846) has the molecular formula C6H6F2N2O and a molecular weight of 160.12 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde
PubChem CID19622846
Molecular FormulaC6H6F2N2O
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(CC(F)F)c1
InChIInChI=1S/C6H6F2N2O/c7-6(8)3-10-2-5(4-11)1-9-10/h1-2,4,6H,3H2
InChIKeyFQBYBZSKPXZIAH-UHFFFAOYSA-N
XLogP0.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 50.96
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-(2,2-difluoroethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde (CID 19622846) is 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde is O=Cc1cnn(CC(F)F)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde?
The InChIKey is FQBYBZSKPXZIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O/c7-6(8)3-10-2-5(4-11)1-9-10/h1-2,4,6H,3H2.
What are the key properties of 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde?
1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde has a molecular weight of 160.12 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 19622846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).