1H-pyrazole;bis(2,2,2-trifluoroacetic acid)

C7H6F6N2O4 — CID 87332020

IUPAC1H-pyrazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn[nH]c1
InChIInChI=1S/C3H4N2.2C2HF3O2/c1-2-4-5-3-1;2*3-2(4,5)1(6)7/h1-3H,(H,4,5);2*(H,6,7)
InChIKeyZVVHKCKKZDAHHU-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.68
Rot. Bonds

About 1H-pyrazole;bis(2,2,2-trifluoroacetic acid)

1H-pyrazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87332020) has the molecular formula C7H6F6N2O4 and a molecular weight of 296.12 g/mol. Its IUPAC name is 1H-pyrazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1H-pyrazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID87332020
Molecular FormulaC7H6F6N2O4
Molecular Weight296.12 g/mol
Exact Mass296.02
IUPAC Name1H-pyrazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn[nH]c1
InChIInChI=1S/C3H4N2.2C2HF3O2/c1-2-4-5-3-1;2*3-2(4,5)1(6)7/h1-3H,(H,4,5);2*(H,6,7)
InChIKeyZVVHKCKKZDAHHU-UHFFFAOYSA-N
XLogP1.68
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1H-pyrazole;bis(2,2,2-trifluoroacetic acid) (CID 87332020) is 1H-pyrazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1H-pyrazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1H-pyrazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn[nH]c1.
What is the InChIKey of 1H-pyrazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZVVHKCKKZDAHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.2C2HF3O2/c1-2-4-5-3-1;2*3-2(4,5)1(6)7/h1-3H,(H,4,5);2*(H,6,7).
What are the key properties of 1H-pyrazole;bis(2,2,2-trifluoroacetic acid)?
1H-pyrazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 296.12 g/mol, XLogP of 1.68, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87332020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).