5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide

C8H12F2N4O2 — CID 82003766

IUPAC5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
SMILESCc1nn(C)c(OCC(F)F)c1C(N)=NO
InChIInChI=1S/C8H12F2N4O2/c1-4-6(7(11)13-15)8(14(2)12-4)16-3-5(9)10/h5,15H,3H2,1-2H3,(H2,11,13)
InChIKeyQOQCNNZZZRLCBC-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.47
Rot. Bonds4

About 5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide

5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 82003766) has the molecular formula C8H12F2N4O2 and a molecular weight of 234.21 g/mol. Its IUPAC name is 5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID82003766
Molecular FormulaC8H12F2N4O2
Molecular Weight234.21 g/mol
Exact Mass234.09
IUPAC Name5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
SMILESCc1nn(C)c(OCC(F)F)c1C(N)=NO
InChIInChI=1S/C8H12F2N4O2/c1-4-6(7(11)13-15)8(14(2)12-4)16-3-5(9)10/h5,15H,3H2,1-2H3,(H2,11,13)
InChIKeyQOQCNNZZZRLCBC-UHFFFAOYSA-N
XLogP0.47
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide (CID 82003766) is 5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide is Cc1nn(C)c(OCC(F)F)c1C(N)=NO.
What is the InChIKey of 5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is QOQCNNZZZRLCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4O2/c1-4-6(7(11)13-15)8(14(2)12-4)16-3-5(9)10/h5,15H,3H2,1-2H3,(H2,11,13).
What are the key properties of 5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 234.21 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 82003766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).