oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole

C8H3F9N2O4 — CID 13245511

IUPACoxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1n[nH]c(C(F)(F)F)c1C(F)(F)F.O=C(O)C(=O)O
InChIInChI=1S/C6HF9N2.C2H2O4/c7-4(8,9)1-2(5(10,11)12)16-17-3(1)6(13,14)15;3-1(4)2(5)6/h(H,16,17);(H,3,4)(H,5,6)
InChIKeyWSUHUSGNGSFFMU-UHFFFAOYSA-N
MW362.10 g/mol
LogP2.62
Rot. Bonds

About oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole

oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole (PubChem CID 13245511) has the molecular formula C8H3F9N2O4 and a molecular weight of 362.10 g/mol. Its IUPAC name is oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Nameoxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole
PubChem CID13245511
Molecular FormulaC8H3F9N2O4
Molecular Weight362.10 g/mol
Exact Mass361.99
IUPAC Nameoxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1n[nH]c(C(F)(F)F)c1C(F)(F)F.O=C(O)C(=O)O
InChIInChI=1S/C6HF9N2.C2H2O4/c7-4(8,9)1-2(5(10,11)12)16-17-3(1)6(13,14)15;3-1(4)2(5)6/h(H,16,17);(H,3,4)(H,5,6)
InChIKeyWSUHUSGNGSFFMU-UHFFFAOYSA-N
XLogP2.62
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.10
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole 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

3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol
CID 123274784
3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 155905780
4-phenyl-3,5-bis(trifluoromethyl)-1H-pyrazole
CID 15075858
5-(1,1,2,3-tetrafluoropropyl)-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
CID 87941115
oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine
CID 118993591
4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid
CID 158503440
6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione
CID 602290
[3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium
CID 146862771
3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole
CID 160726622
3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole
CID 173049957
3,4,5,6-tetrakis(trifluoromethyl)pyridazine
CID 12633182
N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzamide
CID 84565036

Frequently Asked Questions

What is the IUPAC name of oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole?
The IUPAC name of oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole (CID 13245511) is oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1n[nH]c(C(F)(F)F)c1C(F)(F)F.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole?
The InChIKey is WSUHUSGNGSFFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF9N2.C2H2O4/c7-4(8,9)1-2(5(10,11)12)16-17-3(1)6(13,14)15;3-1(4)2(5)6/h(H,16,17);(H,3,4)(H,5,6).
What are the key properties of oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole?
oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole has a molecular weight of 362.10 g/mol, XLogP of 2.62, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 13245511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).