5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde

C6H6F3N3O — CID 119054155

IUPAC5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
SMILESNc1c(C=O)cnn1CC(F)(F)F
InChIInChI=1S/C6H6F3N3O/c7-6(8,9)3-12-5(10)4(2-13)1-11-12/h1-2H,3,10H2
InChIKeyLYUVTPUZPQORIC-UHFFFAOYSA-N
MW193.13 g/mol
LogP0.84
Rot. Bonds2

About 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde

5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde (PubChem CID 119054155) has the molecular formula C6H6F3N3O and a molecular weight of 193.13 g/mol. Its IUPAC name is 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
PubChem CID119054155
Molecular FormulaC6H6F3N3O
Molecular Weight193.13 g/mol
Exact Mass193.05
IUPAC Name5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
SMILESNc1c(C=O)cnn1CC(F)(F)F
InChIInChI=1S/C6H6F3N3O/c7-6(8,9)3-12-5(10)4(2-13)1-11-12/h1-2H,3,10H2
InChIKeyLYUVTPUZPQORIC-UHFFFAOYSA-N
XLogP0.84
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde (CID 119054155) is 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde is Nc1c(C=O)cnn1CC(F)(F)F.
What is the InChIKey of 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
The InChIKey is LYUVTPUZPQORIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O/c7-6(8,9)3-12-5(10)4(2-13)1-11-12/h1-2H,3,10H2.
What are the key properties of 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde has a molecular weight of 193.13 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 119054155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).