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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Related Compounds

2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]acetonitrile
CID 126744644
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate
CID 126744620
[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid
CID 174833897
2,6-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3253254
2-(4-chlorophenyl)-4-methoxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 174833807
methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate
CID 87251554
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295
5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole
CID 123506029
1-(3-methoxycyclobutyl)sulfonyl-3-(trifluoromethyl)benzene
CID 67054918
5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole
CID 118434450
1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4844120
3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole
CID 160890566

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).