1H-pyrazole;2,2,2-trifluoroacetic acid

C5H5F3N2O2 — CID 171924695

IUPAC1H-pyrazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn[nH]c1
InChIInChI=1S/C3H4N2.C2HF3O2/c1-2-4-5-3-1;3-2(4,5)1(6)7/h1-3H,(H,4,5);(H,6,7)
InChIKeyIUTXDJBBFCQZRQ-UHFFFAOYSA-N
MW182.10 g/mol
LogP1.04
Rot. Bonds

About 1H-pyrazole;2,2,2-trifluoroacetic acid

1H-pyrazole;2,2,2-trifluoroacetic acid (PubChem CID 171924695) has the molecular formula C5H5F3N2O2 and a molecular weight of 182.10 g/mol. Its IUPAC name is 1H-pyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1H-pyrazole;2,2,2-trifluoroacetic acid
PubChem CID171924695
Molecular FormulaC5H5F3N2O2
Molecular Weight182.10 g/mol
Exact Mass182.03
IUPAC Name1H-pyrazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn[nH]c1
InChIInChI=1S/C3H4N2.C2HF3O2/c1-2-4-5-3-1;3-2(4,5)1(6)7/h1-3H,(H,4,5);(H,6,7)
InChIKeyIUTXDJBBFCQZRQ-UHFFFAOYSA-N
XLogP1.04
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.10
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1H-pyrazol-2-ium;2,2,2-trifluoroacetate
CID 158811754
Pyrazole propionic acid
CID 19797570
Pyrazole carbamate
CID 21692575
Pyrazole acetic acid
CID 22217988
Pyrazolium acetate
CID 129693330
1h-Pyrazol-2-ium hydrogen oxalate
CID 129865849
CID 68726267
CID 68726267
1H-pyrazole;2,2,2-trifluoroacetic acid
CID 87332020
2,2,2-trifluoro-N-pyrazol-1-ylacetamide
CID 87551020
1H-pyrazol-4-amine;2,2,2-trifluoroacetic acid
CID 155225262
2-methyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate
CID 155642134
1H-pyrazol-2-ium-5-amine;2,2,2-trifluoroacetate
CID 157821334

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 1H-pyrazole;2,2,2-trifluoroacetic acid (CID 171924695) is 1H-pyrazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1H-pyrazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1H-pyrazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cn[nH]c1.
What is the InChIKey of 1H-pyrazole;2,2,2-trifluoroacetic acid?
The InChIKey is IUTXDJBBFCQZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.C2HF3O2/c1-2-4-5-3-1;3-2(4,5)1(6)7/h1-3H,(H,4,5);(H,6,7).
What are the key properties of 1H-pyrazole;2,2,2-trifluoroacetic acid?
1H-pyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 182.10 g/mol, XLogP of 1.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171924695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).