5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide

C12H12FN5O3 — CID 63752579

IUPAC5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Oc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H12FN5O3/c1-6-10(11(14)15)12(17(2)16-6)21-7-3-4-9(18(19)20)8(13)5-7/h3-5H,1-2H3,(H3,14,15)
InChIKeyXHGRSGYMYKALHJ-UHFFFAOYSA-N
MW293.26 g/mol
LogP1.85
Rot. Bonds4

About 5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide

5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 63752579) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is 5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID63752579
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Oc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H12FN5O3/c1-6-10(11(14)15)12(17(2)16-6)21-7-3-4-9(18(19)20)8(13)5-7/h3-5H,1-2H3,(H3,14,15)
InChIKeyXHGRSGYMYKALHJ-UHFFFAOYSA-N
XLogP1.85
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 114673652
5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 104707795
5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 63750877
5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 115492697
5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 64719322
2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
CID 114884047
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid
CID 61031648
1,3-dimethyl-5-(5-methyl-2-propan-2-ylphenoxy)pyrazole-4-carboximidamide
CID 63750716
1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide
CID 63753138
1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine
CID 61031661
5-(4-ethyl-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 107665144
5-(3-hydroxypropoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 63752575

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide (CID 63752579) is 5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1Oc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is XHGRSGYMYKALHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3/c1-6-10(11(14)15)12(17(2)16-6)21-7-3-4-9(18(19)20)8(13)5-7/h3-5H,1-2H3,(H3,14,15).
What are the key properties of 5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 293.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 63752579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).