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

C6H5F3N2O — CID 121213179

IUPAC5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]nc(C(F)(F)F)c1C=O
InChIInChI=1S/C6H5F3N2O/c1-3-4(2-12)5(11-10-3)6(7,8)9/h2H,1H3,(H,10,11)
InChIKeyJLJKHJWLIVTQQA-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.55
Rot. Bonds1

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

5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 121213179) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
PubChem CID121213179
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]nc(C(F)(F)F)c1C=O
InChIInChI=1S/C6H5F3N2O/c1-3-4(2-12)5(11-10-3)6(7,8)9/h2H,1H3,(H,10,11)
InChIKeyJLJKHJWLIVTQQA-UHFFFAOYSA-N
XLogP1.55
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.55
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-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde (CID 121213179) is 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde is Cc1[nH]nc(C(F)(F)F)c1C=O.
What is the InChIKey of 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is JLJKHJWLIVTQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c1-3-4(2-12)5(11-10-3)6(7,8)9/h2H,1H3,(H,10,11).
What are the key properties of 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 178.11 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 121213179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).