[3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate

C10H15F3N2O3S — CID 90300073

IUPAC[3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate
SMILESCC(C)c1cc(COS(C)(=O)=O)n(CC(F)(F)F)n1
InChIInChI=1S/C10H15F3N2O3S/c1-7(2)9-4-8(5-18-19(3,16)17)15(14-9)6-10(11,12)13/h4,7H,5-6H2,1-3H3
InChIKeyJHWMQHDAYVBLMZ-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.05
Rot. Bonds5

About [3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate

[3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate (PubChem CID 90300073) has the molecular formula C10H15F3N2O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is [3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate
PubChem CID90300073
Molecular FormulaC10H15F3N2O3S
Molecular Weight300.30 g/mol
Exact Mass300.08
IUPAC Name[3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate
SMILESCC(C)c1cc(COS(C)(=O)=O)n(CC(F)(F)F)n1
InChIInChI=1S/C10H15F3N2O3S/c1-7(2)9-4-8(5-18-19(3,16)17)15(14-9)6-10(11,12)13/h4,7H,5-6H2,1-3H3
InChIKeyJHWMQHDAYVBLMZ-UHFFFAOYSA-N
XLogP2.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of [3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate?
The IUPAC name of [3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate (CID 90300073) is [3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate.
What is the SMILES notation for [3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate?
The canonical SMILES for [3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate is CC(C)c1cc(COS(C)(=O)=O)n(CC(F)(F)F)n1.
What is the InChIKey of [3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate?
The InChIKey is JHWMQHDAYVBLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3S/c1-7(2)9-4-8(5-18-19(3,16)17)15(14-9)6-10(11,12)13/h4,7H,5-6H2,1-3H3.
What are the key properties of [3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate?
[3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate has a molecular weight of 300.30 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl methanesulfonate is sourced from PubChem (CID 90300073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).