5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide

C16H22N4O — CID 115492697

IUPAC5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Oc1ccc(CCCC)cc1
InChIInChI=1S/C16H22N4O/c1-4-5-6-12-7-9-13(10-8-12)21-16-14(15(17)18)11(2)19-20(16)3/h7-10H,4-6H2,1-3H3,(H3,17,18)
InChIKeyFYJJEDGNKIPZBP-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.15
Rot. Bonds6

About 5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide

5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 115492697) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID115492697
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Oc1ccc(CCCC)cc1
InChIInChI=1S/C16H22N4O/c1-4-5-6-12-7-9-13(10-8-12)21-16-14(15(17)18)11(2)19-20(16)3/h7-10H,4-6H2,1-3H3,(H3,17,18)
InChIKeyFYJJEDGNKIPZBP-UHFFFAOYSA-N
XLogP3.15
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.15
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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Related Compounds

[5-(4-butylphenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 115492816
N'-hydroxy-1,3-dimethyl-5-(4-propylphenoxy)pyrazole-4-carboximidamide
CID 76952111
5-(4-ethyl-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 107665144
5-(3-hydroxypropoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 63752575
5-(4-ethylphenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 76952346
5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide
CID 63750941
5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 104707795
5-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazole-4-carboximidamide
CID 55242716
5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 63752579
5-bromo-2-(4-butylphenoxy)benzenecarboximidamide
CID 114893367
5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 64719322
1,3-dimethyl-5-(5-methyl-2-propan-2-ylphenoxy)pyrazole-4-carboximidamide
CID 63750716

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide (CID 115492697) is 5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1Oc1ccc(CCCC)cc1.
What is the InChIKey of 5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is FYJJEDGNKIPZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-4-5-6-12-7-9-13(10-8-12)21-16-14(15(17)18)11(2)19-20(16)3/h7-10H,4-6H2,1-3H3,(H3,17,18).
What are the key properties of 5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 286.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 115492697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).