1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde

C6H5F3N2O — CID 54556375

IUPAC1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde
SMILESO=Cc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)4-11-2-1-5(3-12)10-11/h1-3H,4H2
InChIKeyZNLLEBGUAHMMHC-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.26
Rot. Bonds2

About 1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde

1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde (PubChem CID 54556375) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde
PubChem CID54556375
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde
SMILESO=Cc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)4-11-2-1-5(3-12)10-11/h1-3H,4H2
InChIKeyZNLLEBGUAHMMHC-UHFFFAOYSA-N
XLogP1.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-1H-pyrazole-3-carboxaldehyde
CID 7026090
1-methyl-1H-pyrazole-5-carbaldehyde
CID 7019414
1-Methyl-1H-pyrazole-3-carboxamide
CID 13464586
1-ethyl-1H-pyrazole-5-carbaldehyde
CID 7009534
1-ethyl-1H-pyrazole-3-carbaldehyde
CID 7019415
1-propyl-1H-pyrazole-3-carbaldehyde
CID 19576905
1-propyl-1H-pyrazole-5-carbaldehyde
CID 19620903
1,4-dimethyl-1H-pyrazole-3-carbaldehyde
CID 20718560
1-(propan-2-yl)-1H-pyrazole-5-carbaldehyde
CID 28924752
1-(butan-2-yl)-1H-pyrazole-5-carbaldehyde
CID 45923688
4-iodo-1-methyl-1H-pyrazole-3-carbaldehyde
CID 53302348
1-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carbaldehyde
CID 54019478

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
The IUPAC name of 1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde (CID 54556375) is 1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde is O=Cc1ccn(CC(F)(F)F)n1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
The InChIKey is ZNLLEBGUAHMMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c7-6(8,9)4-11-2-1-5(3-12)10-11/h1-3H,4H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde has a molecular weight of 178.11 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 54556375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).