1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde

C19H21F3N2O5S — CID 126744293

IUPAC1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde
SMILESCOCn1nc(C=O)cc1C1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(C)CCO1
InChIInChI=1S/C19H21F3N2O5S/c1-13-6-7-29-18(10-13,17-9-15(11-25)23-24(17)12-28-2)30(26,27)16-5-3-4-14(8-16)19(20,21)22/h3-5,8-9,11,13H,6-7,10,12H2,1-2H3
InChIKeyZYYXCGRJJUPGDC-UHFFFAOYSA-N
MW446.45 g/mol
LogP3.39
Rot. Bonds6

About 1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde

1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde (PubChem CID 126744293) has the molecular formula C19H21F3N2O5S and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde
PubChem CID126744293
Molecular FormulaC19H21F3N2O5S
Molecular Weight446.45 g/mol
Exact Mass446.11
IUPAC Name1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde
SMILESCOCn1nc(C=O)cc1C1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(C)CCO1
InChIInChI=1S/C19H21F3N2O5S/c1-13-6-7-29-18(10-13,17-9-15(11-25)23-24(17)12-28-2)30(26,27)16-5-3-4-14(8-16)19(20,21)22/h3-5,8-9,11,13H,6-7,10,12H2,1-2H3
InChIKeyZYYXCGRJJUPGDC-UHFFFAOYSA-N
XLogP3.39
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde?
The IUPAC name of 1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde (CID 126744293) is 1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde?
The canonical SMILES for 1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde is COCn1nc(C=O)cc1C1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(C)CCO1.
What is the InChIKey of 1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde?
The InChIKey is ZYYXCGRJJUPGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O5S/c1-13-6-7-29-18(10-13,17-9-15(11-25)23-24(17)12-28-2)30(26,27)16-5-3-4-14(8-16)19(20,21)22/h3-5,8-9,11,13H,6-7,10,12H2,1-2H3.
What are the key properties of 1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde?
1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde has a molecular weight of 446.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde is sourced from PubChem (CID 126744293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).