1-(difluoromethyl)pyrazole-3-carbaldehyde

C5H4F2N2O — CID 71758119

IUPAC1-(difluoromethyl)pyrazole-3-carbaldehyde
SMILESO=Cc1ccn(C(F)F)n1
InChIInChI=1S/C5H4F2N2O/c6-5(7)9-2-1-4(3-10)8-9/h1-3,5H
InChIKeyATWIFXNYFADQFA-UHFFFAOYSA-N
MW146.10 g/mol
LogP1.09
Rot. Bonds2

About 1-(difluoromethyl)pyrazole-3-carbaldehyde

1-(difluoromethyl)pyrazole-3-carbaldehyde (PubChem CID 71758119) has the molecular formula C5H4F2N2O and a molecular weight of 146.10 g/mol. Its IUPAC name is 1-(difluoromethyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-(difluoromethyl)pyrazole-3-carbaldehyde
PubChem CID71758119
Molecular FormulaC5H4F2N2O
Molecular Weight146.10 g/mol
Exact Mass146.03
IUPAC Name1-(difluoromethyl)pyrazole-3-carbaldehyde
SMILESO=Cc1ccn(C(F)F)n1
InChIInChI=1S/C5H4F2N2O/c6-5(7)9-2-1-4(3-10)8-9/h1-3,5H
InChIKeyATWIFXNYFADQFA-UHFFFAOYSA-N
XLogP1.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 51.09
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-(difluoromethyl)pyrazole-3-carbaldehyde?
The IUPAC name of 1-(difluoromethyl)pyrazole-3-carbaldehyde (CID 71758119) is 1-(difluoromethyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-(difluoromethyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 1-(difluoromethyl)pyrazole-3-carbaldehyde is O=Cc1ccn(C(F)F)n1.
What is the InChIKey of 1-(difluoromethyl)pyrazole-3-carbaldehyde?
The InChIKey is ATWIFXNYFADQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O/c6-5(7)9-2-1-4(3-10)8-9/h1-3,5H.
What are the key properties of 1-(difluoromethyl)pyrazole-3-carbaldehyde?
1-(difluoromethyl)pyrazole-3-carbaldehyde has a molecular weight of 146.10 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 71758119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).