methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate

C7H9F3N2O3S — CID 175029819

IUPACmethyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C7H9F3N2O3S/c1-15-16(13,14)4-6-2-3-12(11-6)5-7(8,9)10/h2-3H,4-5H2,1H3
InChIKeyCGONSKUIRDJTOP-UHFFFAOYSA-N
MW258.22 g/mol
LogP0.92
Rot. Bonds4

About methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate

methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate (PubChem CID 175029819) has the molecular formula C7H9F3N2O3S and a molecular weight of 258.22 g/mol. Its IUPAC name is methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate.

Molecular Properties

Compound Namemethyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate
PubChem CID175029819
Molecular FormulaC7H9F3N2O3S
Molecular Weight258.22 g/mol
Exact Mass258.03
IUPAC Namemethyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C7H9F3N2O3S/c1-15-16(13,14)4-6-2-3-12(11-6)5-7(8,9)10/h2-3H,4-5H2,1H3
InChIKeyCGONSKUIRDJTOP-UHFFFAOYSA-N
XLogP0.92
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1-methyl-1H-pyrazol-3-yl)methanesulfonamide
CID 82869913
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-sulfonyl chloride
CID 19622862
(1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)methanesulfonyl chloride
CID 131606659
(1-methyl-1H-pyrazol-3-yl)methanesulfonyl fluoride
CID 155937575
N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)methanesulfonamide
CID 71808055
N-{2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}cyclohexanesulfonamide
CID 71808061
1-[[1-(Methylsulfonylmethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrazole
CID 132375770
3-[(3-Ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 138015249
3-[(3-Ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 138032883
1-Propyl-3-(trifluoromethyl)pyrazole
CID 18769395
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole
CID 25247454
1-(2,2-difluoroethyl)-5-methyl-1H-pyrazole
CID 25247500

Frequently Asked Questions

What is the IUPAC name of methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate?
The IUPAC name of methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate (CID 175029819) is methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate.
What is the SMILES notation for methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate?
The canonical SMILES for methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate is COS(=O)(=O)Cc1ccn(CC(F)(F)F)n1.
What is the InChIKey of methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate?
The InChIKey is CGONSKUIRDJTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O3S/c1-15-16(13,14)4-6-2-3-12(11-6)5-7(8,9)10/h2-3H,4-5H2,1H3.
What are the key properties of methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate?
methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate has a molecular weight of 258.22 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate is sourced from PubChem (CID 175029819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).