3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide

C17H17FN4O3 — CID 87274907

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
SMILESCc1noc(C)c1-c1c(-c2ccc(O)cc2F)cn(C)c1/C(N)=N/O
InChIInChI=1S/C17H17FN4O3/c1-8-14(9(2)25-21-8)15-12(7-22(3)16(15)17(19)20-24)11-5-4-10(23)6-13(11)18/h4-7,23-24H,1-3H3,(H2,19,20)
InChIKeyMHWNVAAVLQBNJI-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.90
Rot. Bonds3

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide

3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide (PubChem CID 87274907) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
PubChem CID87274907
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
SMILESCc1noc(C)c1-c1c(-c2ccc(O)cc2F)cn(C)c1/C(N)=N/O
InChIInChI=1S/C17H17FN4O3/c1-8-14(9(2)25-21-8)15-12(7-22(3)16(15)17(19)20-24)11-5-4-10(23)6-13(11)18/h4-7,23-24H,1-3H3,(H2,19,20)
InChIKeyMHWNVAAVLQBNJI-UHFFFAOYSA-N
XLogP2.90
TPSA109.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.90
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
CID 87275151
4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluorophenol
CID 53219249
2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide
CID 77141480
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide
CID 51347348
4-(5-chloro-2,4-dimethylfuran-3-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrazole-5-carboximidamide
CID 137046262
4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide
CID 56839326
2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide
CID 91199984
5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide
CID 123457690
4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 67120066
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-4-(nitrosomethyl)pyrazol-1-yl]-3-fluorophenol
CID 123411651
3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide
CID 66558795
1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide
CID 123143016

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide (CID 87274907) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide is Cc1noc(C)c1-c1c(-c2ccc(O)cc2F)cn(C)c1/C(N)=N/O.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide?
The InChIKey is MHWNVAAVLQBNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-8-14(9(2)25-21-8)15-12(7-22(3)16(15)17(19)20-24)11-5-4-10(23)6-13(11)18/h4-7,23-24H,1-3H3,(H2,19,20).
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide has a molecular weight of 344.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide is sourced from PubChem (CID 87274907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).