2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide

C6H5F3N4O — CID 174161239

IUPAC2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide
SMILES[H]/N=C(\N)c1ccnn1C(=O)C(F)(F)F
InChIInChI=1S/C6H5F3N4O/c7-6(8,9)5(14)13-3(4(10)11)1-2-12-13/h1-2H,(H3,10,11)
InChIKeyFHUSVPPRSXDCHS-UHFFFAOYSA-N
MW206.13 g/mol
LogP0.37
Rot. Bonds1

About 2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide

2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide (PubChem CID 174161239) has the molecular formula C6H5F3N4O and a molecular weight of 206.13 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide.

Molecular Properties

Compound Name2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide
PubChem CID174161239
Molecular FormulaC6H5F3N4O
Molecular Weight206.13 g/mol
Exact Mass206.04
IUPAC Name2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide
SMILES[H]/N=C(\N)c1ccnn1C(=O)C(F)(F)F
InChIInChI=1S/C6H5F3N4O/c7-6(8,9)5(14)13-3(4(10)11)1-2-12-13/h1-2H,(H3,10,11)
InChIKeyFHUSVPPRSXDCHS-UHFFFAOYSA-N
XLogP0.37
TPSA84.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.13
LogP ≤ 50.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide?
The IUPAC name of 2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide (CID 174161239) is 2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide.
What is the SMILES notation for 2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide?
The canonical SMILES for 2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide is [H]/N=C(\N)c1ccnn1C(=O)C(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide?
The InChIKey is FHUSVPPRSXDCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N4O/c7-6(8,9)5(14)13-3(4(10)11)1-2-12-13/h1-2H,(H3,10,11).
What are the key properties of 2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide?
2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide has a molecular weight of 206.13 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroacetyl)pyrazole-3-carboximidamide is sourced from PubChem (CID 174161239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).