2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid

C13H9F3N2O3 — CID 89326336

IUPAC2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid
SMILESCn1ncc(-c2cc(C(F)(F)F)ccc2C(=O)O)c1C=O
InChIInChI=1S/C13H9F3N2O3/c1-18-11(6-19)10(5-17-18)9-4-7(13(14,15)16)2-3-8(9)12(20)21/h2-6H,1H3,(H,20,21)
InChIKeySPRXDRZQRAGMGS-UHFFFAOYSA-N
MW298.22 g/mol
LogP2.62
Rot. Bonds3

About 2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid

2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid (PubChem CID 89326336) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid
PubChem CID89326336
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid
SMILESCn1ncc(-c2cc(C(F)(F)F)ccc2C(=O)O)c1C=O
InChIInChI=1S/C13H9F3N2O3/c1-18-11(6-19)10(5-17-18)9-4-7(13(14,15)16)2-3-8(9)12(20)21/h2-6H,1H3,(H,20,21)
InChIKeySPRXDRZQRAGMGS-UHFFFAOYSA-N
XLogP2.62
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 52.62
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 2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid (CID 89326336) is 2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid is Cn1ncc(-c2cc(C(F)(F)F)ccc2C(=O)O)c1C=O.
What is the InChIKey of 2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is SPRXDRZQRAGMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c1-18-11(6-19)10(5-17-18)9-4-7(13(14,15)16)2-3-8(9)12(20)21/h2-6H,1H3,(H,20,21).
What are the key properties of 2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid?
2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 298.22 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 89326336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).