4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde

C12H9F3N2O — CID 18449041

IUPAC4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde
SMILESCc1cc(C(F)(F)F)n(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C12H9F3N2O/c1-8-6-11(12(13,14)15)17(16-8)10-4-2-9(7-18)3-5-10/h2-7H,1H3
InChIKeyODOVNYUCBAHGTJ-UHFFFAOYSA-N
MW254.21 g/mol
LogP3.01
Rot. Bonds2

About 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde

4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde (PubChem CID 18449041) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde
PubChem CID18449041
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde
SMILESCc1cc(C(F)(F)F)n(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C12H9F3N2O/c1-8-6-11(12(13,14)15)17(16-8)10-4-2-9(7-18)3-5-10/h2-7H,1H3
InChIKeyODOVNYUCBAHGTJ-UHFFFAOYSA-N
XLogP3.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 53.01
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 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde?
The IUPAC name of 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde (CID 18449041) is 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde.
What is the SMILES notation for 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde?
The canonical SMILES for 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde is Cc1cc(C(F)(F)F)n(-c2ccc(C=O)cc2)n1.
What is the InChIKey of 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde?
The InChIKey is ODOVNYUCBAHGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c1-8-6-11(12(13,14)15)17(16-8)10-4-2-9(7-18)3-5-10/h2-7H,1H3.
What are the key properties of 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde?
4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde has a molecular weight of 254.21 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde is sourced from PubChem (CID 18449041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).