4-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde

C13H11F3N2O3S — CID 172994033

IUPAC4-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde
SMILESCCS(=O)(=O)n1cc(-c2ccc(C=O)cc2C(F)(F)F)cn1
InChIInChI=1S/C13H11F3N2O3S/c1-2-22(20,21)18-7-10(6-17-18)11-4-3-9(8-19)5-12(11)13(14,15)16/h3-8H,2H2,1H3
InChIKeyDZZFXBGNCXILPD-UHFFFAOYSA-N
MW332.30 g/mol
LogP2.58
Rot. Bonds4

About 4-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde

4-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde (PubChem CID 172994033) has the molecular formula C13H11F3N2O3S and a molecular weight of 332.30 g/mol. Its IUPAC name is 4-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde
PubChem CID172994033
Molecular FormulaC13H11F3N2O3S
Molecular Weight332.30 g/mol
Exact Mass332.04
IUPAC Name4-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde
SMILESCCS(=O)(=O)n1cc(-c2ccc(C=O)cc2C(F)(F)F)cn1
InChIInChI=1S/C13H11F3N2O3S/c1-2-22(20,21)18-7-10(6-17-18)11-4-3-9(8-19)5-12(11)13(14,15)16/h3-8H,2H2,1H3
InChIKeyDZZFXBGNCXILPD-UHFFFAOYSA-N
XLogP2.58
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde (CID 172994033) is 4-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde is CCS(=O)(=O)n1cc(-c2ccc(C=O)cc2C(F)(F)F)cn1.
What is the InChIKey of 4-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde?
The InChIKey is DZZFXBGNCXILPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3S/c1-2-22(20,21)18-7-10(6-17-18)11-4-3-9(8-19)5-12(11)13(14,15)16/h3-8H,2H2,1H3.
What are the key properties of 4-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde?
4-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde has a molecular weight of 332.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 172994033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).