1H-pyrazole;trifluoromethanesulfonic acid

C4H5F3N2O3S — CID 87721714

IUPAC1H-pyrazole;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.c1cn[nH]c1
InChIInChI=1S/C3H4N2.CHF3O3S/c1-2-4-5-3-1;2-1(3,4)8(5,6)7/h1-3H,(H,4,5);(H,5,6,7)
InChIKeyBBSSGZGMTOVGJT-UHFFFAOYSA-N
MW218.16 g/mol
LogP0.80
Rot. Bonds

About 1H-pyrazole;trifluoromethanesulfonic acid

1H-pyrazole;trifluoromethanesulfonic acid (PubChem CID 87721714) has the molecular formula C4H5F3N2O3S and a molecular weight of 218.16 g/mol. Its IUPAC name is 1H-pyrazole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1H-pyrazole;trifluoromethanesulfonic acid
PubChem CID87721714
Molecular FormulaC4H5F3N2O3S
Molecular Weight218.16 g/mol
Exact Mass218.00
IUPAC Name1H-pyrazole;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.c1cn[nH]c1
InChIInChI=1S/C3H4N2.CHF3O3S/c1-2-4-5-3-1;2-1(3,4)8(5,6)7/h1-3H,(H,4,5);(H,5,6,7)
InChIKeyBBSSGZGMTOVGJT-UHFFFAOYSA-N
XLogP0.80
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1H-pyrazole;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sulfuric acid--1H-pyrazole (1/1)
CID 22222819
Diazolium hydrogen sulfate
CID 129664014
N-trifluoromethylsulfinylamino-pyrazole
CID 17856314
1,1,1-trifluoro-N-pyrazol-1-ylmethanesulfonamide
CID 54030574
1,1,2,2,2-pentafluoro-N-pyrazol-1-ylethanesulfonamide
CID 54223785
pyrazole LiTFSI
CID 131731360
1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 171930364
1H-pyrazole;trifluoro(trifluoromethylsulfanyl)methane
CID 175373144
2-methyl-1H-pyrazol-2-ium;trifluoromethanesulfonate
CID 176085139
1,1,1-trifluoro-N-(1H-pyrazol-4-yl)methanesulfonamide
CID 43540605
1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide
CID 61003526
1,1,1-trifluoro-N-(1H-pyrazol-5-yl)methanesulfonamide
CID 61394239

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazole;trifluoromethanesulfonic acid?
The IUPAC name of 1H-pyrazole;trifluoromethanesulfonic acid (CID 87721714) is 1H-pyrazole;trifluoromethanesulfonic acid.
What is the SMILES notation for 1H-pyrazole;trifluoromethanesulfonic acid?
The canonical SMILES for 1H-pyrazole;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.c1cn[nH]c1.
What is the InChIKey of 1H-pyrazole;trifluoromethanesulfonic acid?
The InChIKey is BBSSGZGMTOVGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.CHF3O3S/c1-2-4-5-3-1;2-1(3,4)8(5,6)7/h1-3H,(H,4,5);(H,5,6,7).
What are the key properties of 1H-pyrazole;trifluoromethanesulfonic acid?
1H-pyrazole;trifluoromethanesulfonic acid has a molecular weight of 218.16 g/mol, XLogP of 0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole;trifluoromethanesulfonic acid is sourced from PubChem (CID 87721714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).