acetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide

C7H9F3N4O2 — CID 87631195

IUPACacetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide
SMILESCC(=O)O.N/C(=N\c1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C5H5F3N4.C2H4O2/c6-5(7,8)4(9)11-3-1-2-10-12-3;1-2(3)4/h1-2H,(H3,9,10,11,12);1H3,(H,3,4)
InChIKeyDNNZIDXJQXMKMY-UHFFFAOYSA-N
MW238.17 g/mol
LogP1.05
Rot. Bonds1

About acetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide

acetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide (PubChem CID 87631195) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is acetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide.

Molecular Properties

Compound Nameacetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide
PubChem CID87631195
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Nameacetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide
SMILESCC(=O)O.N/C(=N\c1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C5H5F3N4.C2H4O2/c6-5(7,8)4(9)11-3-1-2-10-12-3;1-2(3)4/h1-2H,(H3,9,10,11,12);1H3,(H,3,4)
InChIKeyDNNZIDXJQXMKMY-UHFFFAOYSA-N
XLogP1.05
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide?
The IUPAC name of acetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide (CID 87631195) is acetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide.
What is the SMILES notation for acetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide?
The canonical SMILES for acetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide is CC(=O)O.N/C(=N\c1ccn[nH]1)C(F)(F)F.
What is the InChIKey of acetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide?
The InChIKey is DNNZIDXJQXMKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4.C2H4O2/c6-5(7,8)4(9)11-3-1-2-10-12-3;1-2(3)4/h1-2H,(H3,9,10,11,12);1H3,(H,3,4).
What are the key properties of acetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide?
acetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide has a molecular weight of 238.17 g/mol, XLogP of 1.05, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,2,2-trifluoro-N'-(1H-pyrazol-5-yl)ethanimidamide is sourced from PubChem (CID 87631195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).