(2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate

C10H13F3N2O3S — CID 146491588

IUPAC(2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate
SMILESCn1nc2c(c1OS(=O)(=O)C(F)(F)F)CCCCC2
InChIInChI=1S/C10H13F3N2O3S/c1-15-9(18-19(16,17)10(11,12)13)7-5-3-2-4-6-8(7)14-15/h2-6H2,1H3
InChIKeyTZYATAJVZADBIK-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.92
Rot. Bonds2

About (2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate

(2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate (PubChem CID 146491588) has the molecular formula C10H13F3N2O3S and a molecular weight of 298.29 g/mol. Its IUPAC name is (2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate
PubChem CID146491588
Molecular FormulaC10H13F3N2O3S
Molecular Weight298.29 g/mol
Exact Mass298.06
IUPAC Name(2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate
SMILESCn1nc2c(c1OS(=O)(=O)C(F)(F)F)CCCCC2
InChIInChI=1S/C10H13F3N2O3S/c1-15-9(18-19(16,17)10(11,12)13)7-5-3-2-4-6-8(7)14-15/h2-6H2,1H3
InChIKeyTZYATAJVZADBIK-UHFFFAOYSA-N
XLogP1.92
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate (CID 146491588) is (2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate is Cn1nc2c(c1OS(=O)(=O)C(F)(F)F)CCCCC2.
What is the InChIKey of (2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate?
The InChIKey is TZYATAJVZADBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3S/c1-15-9(18-19(16,17)10(11,12)13)7-5-3-2-4-6-8(7)14-15/h2-6H2,1H3.
What are the key properties of (2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate?
(2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate has a molecular weight of 298.29 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 146491588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).