[4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid

C15H15F3N2O3S — CID 174389085

IUPAC[4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-c2cc(C(F)(F)F)nn2C2CCOC2)cc1
InChIInChI=1S/C15H15F3N2O3S/c16-15(17,18)14-7-13(20(19-14)12-5-6-23-8-12)11-3-1-10(2-4-11)9-24(21)22/h1-4,7,12H,5-6,8-9H2,(H,21,22)
InChIKeyQVCAHBNHRYUILE-UHFFFAOYSA-N
MW360.36 g/mol
LogP3.25
Rot. Bonds4

About [4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid

[4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid (PubChem CID 174389085) has the molecular formula C15H15F3N2O3S and a molecular weight of 360.36 g/mol. Its IUPAC name is [4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid
PubChem CID174389085
Molecular FormulaC15H15F3N2O3S
Molecular Weight360.36 g/mol
Exact Mass360.08
IUPAC Name[4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-c2cc(C(F)(F)F)nn2C2CCOC2)cc1
InChIInChI=1S/C15H15F3N2O3S/c16-15(17,18)14-7-13(20(19-14)12-5-6-23-8-12)11-3-1-10(2-4-11)9-24(21)22/h1-4,7,12H,5-6,8-9H2,(H,21,22)
InChIKeyQVCAHBNHRYUILE-UHFFFAOYSA-N
XLogP3.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid
CID 174961708
[4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid
CID 174470431
1-cyclopentyl-5-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
CID 10200635
1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 166528462
8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 126835418
5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-amine
CID 167555491
[4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid
CID 174871549
8-ethyl-2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepine
CID 174765998
(3S)-3-(hydroxymethyl)-3,4-dimethyl-7-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 167053281
5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-indole
CID 58200577
1-(oxan-3-yl)-3-(trifluoromethyl)pyrazole
CID 107137610
N-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide
CID 170529363

Frequently Asked Questions

What is the IUPAC name of [4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid (CID 174389085) is [4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid is O=S(O)Cc1ccc(-c2cc(C(F)(F)F)nn2C2CCOC2)cc1.
What is the InChIKey of [4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid?
The InChIKey is QVCAHBNHRYUILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3S/c16-15(17,18)14-7-13(20(19-14)12-5-6-23-8-12)11-3-1-10(2-4-11)9-24(21)22/h1-4,7,12H,5-6,8-9H2,(H,21,22).
What are the key properties of [4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid?
[4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid has a molecular weight of 360.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174389085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).