[[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate

C7H7F3N4O2 — CID 140503832

IUPAC[[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate
SMILESCC(=O)ON/C(=N\c1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C7H7F3N4O2/c1-4(15)16-14-6(7(8,9)10)12-5-2-3-11-13-5/h2-3H,1H3,(H2,11,12,13,14)
InChIKeyMGYKFSZJAOWZQW-UHFFFAOYSA-N
MW236.15 g/mol
LogP1.07
Rot. Bonds1

About [[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate

[[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate (PubChem CID 140503832) has the molecular formula C7H7F3N4O2 and a molecular weight of 236.15 g/mol. Its IUPAC name is [[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate.

Molecular Properties

Compound Name[[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate
PubChem CID140503832
Molecular FormulaC7H7F3N4O2
Molecular Weight236.15 g/mol
Exact Mass236.05
IUPAC Name[[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate
SMILESCC(=O)ON/C(=N\c1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C7H7F3N4O2/c1-4(15)16-14-6(7(8,9)10)12-5-2-3-11-13-5/h2-3H,1H3,(H2,11,12,13,14)
InChIKeyMGYKFSZJAOWZQW-UHFFFAOYSA-N
XLogP1.07
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate?
The IUPAC name of [[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate (CID 140503832) is [[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate.
What is the SMILES notation for [[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate?
The canonical SMILES for [[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate is CC(=O)ON/C(=N\c1ccn[nH]1)C(F)(F)F.
What is the InChIKey of [[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate?
The InChIKey is MGYKFSZJAOWZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O2/c1-4(15)16-14-6(7(8,9)10)12-5-2-3-11-13-5/h2-3H,1H3,(H2,11,12,13,14).
What are the key properties of [[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate?
[[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate has a molecular weight of 236.15 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-N-(1H-pyrazol-5-yl)-C-(trifluoromethyl)carbonimidoyl]amino] acetate is sourced from PubChem (CID 140503832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).