5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C12H8F4N2O3S — CID 20623903

IUPAC5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H8F4N2O3S/c1-18-11(9(6-19)10(17-18)12(14,15)16)22(20,21)8-4-2-7(13)3-5-8/h2-6H,1H3
InChIKeyNVQVALATDNWIPA-UHFFFAOYSA-N
MW336.27 g/mol
LogP2.22
Rot. Bonds3

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

5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 20623903) has the molecular formula C12H8F4N2O3S and a molecular weight of 336.27 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID20623903
Molecular FormulaC12H8F4N2O3S
Molecular Weight336.27 g/mol
Exact Mass336.02
IUPAC Name5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H8F4N2O3S/c1-18-11(9(6-19)10(17-18)12(14,15)16)22(20,21)8-4-2-7(13)3-5-8/h2-6H,1H3
InChIKeyNVQVALATDNWIPA-UHFFFAOYSA-N
XLogP2.22
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 52.22
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 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 20623903) is 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cn1nc(C(F)(F)F)c(C=O)c1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is NVQVALATDNWIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O3S/c1-18-11(9(6-19)10(17-18)12(14,15)16)22(20,21)8-4-2-7(13)3-5-8/h2-6H,1H3.
What are the key properties of 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 336.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 20623903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).