(3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate

C16H12F3N3O3S — CID 25097071

IUPAC(3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate
SMILESCc1nn(-c2ccccn2)c(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C16H12F3N3O3S/c1-11-14(12-7-3-2-4-8-12)15(25-26(23,24)16(17,18)19)22(21-11)13-9-5-6-10-20-13/h2-10H,1H3
InChIKeyTWSRGKVZTSBVLI-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.47
Rot. Bonds4

About (3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate

(3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate (PubChem CID 25097071) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is (3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate
PubChem CID25097071
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name(3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate
SMILESCc1nn(-c2ccccn2)c(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C16H12F3N3O3S/c1-11-14(12-7-3-2-4-8-12)15(25-26(23,24)16(17,18)19)22(21-11)13-9-5-6-10-20-13/h2-10H,1H3
InChIKeyTWSRGKVZTSBVLI-UHFFFAOYSA-N
XLogP3.47
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate?
The IUPAC name of (3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate (CID 25097071) is (3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate is Cc1nn(-c2ccccn2)c(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1.
What is the InChIKey of (3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate?
The InChIKey is TWSRGKVZTSBVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c1-11-14(12-7-3-2-4-8-12)15(25-26(23,24)16(17,18)19)22(21-11)13-9-5-6-10-20-13/h2-10H,1H3.
What are the key properties of (3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate?
(3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate has a molecular weight of 383.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-phenyl-1-pyridin-2-ylpyrazol-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 25097071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).