5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

C7H7F3N2O — CID 121213180

IUPAC5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESCCc1[nH]nc(C(F)(F)F)c1C=O
InChIInChI=1S/C7H7F3N2O/c1-2-5-4(3-13)6(12-11-5)7(8,9)10/h3H,2H2,1H3,(H,11,12)
InChIKeyVCKGHGGYAVHFOQ-UHFFFAOYSA-N
MW192.14 g/mol
LogP1.80
Rot. Bonds2

About 5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 121213180) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
PubChem CID121213180
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESCCc1[nH]nc(C(F)(F)F)c1C=O
InChIInChI=1S/C7H7F3N2O/c1-2-5-4(3-13)6(12-11-5)7(8,9)10/h3H,2H2,1H3,(H,11,12)
InChIKeyVCKGHGGYAVHFOQ-UHFFFAOYSA-N
XLogP1.80
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde (CID 121213180) is 5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde is CCc1[nH]nc(C(F)(F)F)c1C=O.
What is the InChIKey of 5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is VCKGHGGYAVHFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O/c1-2-5-4(3-13)6(12-11-5)7(8,9)10/h3H,2H2,1H3,(H,11,12).
What are the key properties of 5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 192.14 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 121213180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).