3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde

C7H7F3N2O — CID 130461588

IUPAC3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde
SMILESCCn1nc(C(F)F)c(C=O)c1F
InChIInChI=1S/C7H7F3N2O/c1-2-12-7(10)4(3-13)5(11-12)6(8)9/h3,6H,2H2,1H3
InChIKeyJVIOEQJETXFFTL-UHFFFAOYSA-N
MW192.14 g/mol
LogP1.79
Rot. Bonds3

About 3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde

3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde (PubChem CID 130461588) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde
PubChem CID130461588
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde
SMILESCCn1nc(C(F)F)c(C=O)c1F
InChIInChI=1S/C7H7F3N2O/c1-2-12-7(10)4(3-13)5(11-12)6(8)9/h3,6H,2H2,1H3
InChIKeyJVIOEQJETXFFTL-UHFFFAOYSA-N
XLogP1.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 51.79
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 3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde?
The IUPAC name of 3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde (CID 130461588) is 3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde?
The canonical SMILES for 3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde is CCn1nc(C(F)F)c(C=O)c1F.
What is the InChIKey of 3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde?
The InChIKey is JVIOEQJETXFFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O/c1-2-12-7(10)4(3-13)5(11-12)6(8)9/h3,6H,2H2,1H3.
What are the key properties of 3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde?
3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde has a molecular weight of 192.14 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde is sourced from PubChem (CID 130461588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).