oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine

C7H8F3N3O4 — CID 118993591

IUPACoxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine
SMILESNCc1cn[nH]c1C(F)(F)F.O=C(O)C(=O)O
InChIInChI=1S/C5H6F3N3.C2H2O4/c6-5(7,8)4-3(1-9)2-10-11-4;3-1(4)2(5)6/h2H,1,9H2,(H,10,11);(H,3,4)(H,5,6)
InChIKeyARSNFBADOBETOU-UHFFFAOYSA-N
MW255.15 g/mol
LogP0.04
Rot. Bonds1

About oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine

oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine (PubChem CID 118993591) has the molecular formula C7H8F3N3O4 and a molecular weight of 255.15 g/mol. Its IUPAC name is oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine.

Molecular Properties

Compound Nameoxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine
PubChem CID118993591
Molecular FormulaC7H8F3N3O4
Molecular Weight255.15 g/mol
Exact Mass255.05
IUPAC Nameoxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine
SMILESNCc1cn[nH]c1C(F)(F)F.O=C(O)C(=O)O
InChIInChI=1S/C5H6F3N3.C2H2O4/c6-5(7,8)4-3(1-9)2-10-11-4;3-1(4)2(5)6/h2H,1,9H2,(H,10,11);(H,3,4)(H,5,6)
InChIKeyARSNFBADOBETOU-UHFFFAOYSA-N
XLogP0.04
TPSA129.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine?
The IUPAC name of oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine (CID 118993591) is oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine.
What is the SMILES notation for oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine?
The canonical SMILES for oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine is NCc1cn[nH]c1C(F)(F)F.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine?
The InChIKey is ARSNFBADOBETOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3.C2H2O4/c6-5(7,8)4-3(1-9)2-10-11-4;3-1(4)2(5)6/h2H,1,9H2,(H,10,11);(H,3,4)(H,5,6).
What are the key properties of oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine?
oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine has a molecular weight of 255.15 g/mol, XLogP of 0.04, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine is sourced from PubChem (CID 118993591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).