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

C17H17ClN4O3 — CID 123457690

IUPAC5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide
SMILESCc1noc(C)c1-c1c(C(N)=NO)c(C)c(Cl)n1-c1ccc(O)cc1
InChIInChI=1S/C17H17ClN4O3/c1-8-13(17(19)20-24)15(14-9(2)21-25-10(14)3)22(16(8)18)11-4-6-12(23)7-5-11/h4-7,23-24H,1-3H3,(H2,19,20)
InChIKeyNYDRROPVKQGXCA-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.51
Rot. Bonds3

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

5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide (PubChem CID 123457690) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide.

Molecular Properties

Compound Name5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide
PubChem CID123457690
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide
SMILESCc1noc(C)c1-c1c(C(N)=NO)c(C)c(Cl)n1-c1ccc(O)cc1
InChIInChI=1S/C17H17ClN4O3/c1-8-13(17(19)20-24)15(14-9(2)21-25-10(14)3)22(16(8)18)11-4-6-12(23)7-5-11/h4-7,23-24H,1-3H3,(H2,19,20)
InChIKeyNYDRROPVKQGXCA-UHFFFAOYSA-N
XLogP3.51
TPSA109.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.51
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

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)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile
CID 67115907
1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide
CID 123143016
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CID 58392048
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol
CID 76774516
[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate
CID 87196301
4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol
CID 140566192
4-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
CID 11651288
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide
CID 51347348
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-nitrosoethyl)indol-1-yl]phenol
CID 123984363
3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
CID 87274907
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-5,6-dihydro-4H-cyclopenta[b]pyrrole-3-carbonitrile
CID 66558368

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide?
The IUPAC name of 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide (CID 123457690) is 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide.
What is the SMILES notation for 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide?
The canonical SMILES for 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide is Cc1noc(C)c1-c1c(C(N)=NO)c(C)c(Cl)n1-c1ccc(O)cc1.
What is the InChIKey of 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide?
The InChIKey is NYDRROPVKQGXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-8-13(17(19)20-24)15(14-9(2)21-25-10(14)3)22(16(8)18)11-4-6-12(23)7-5-11/h4-7,23-24H,1-3H3,(H2,19,20).
What are the key properties of 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide?
5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide has a molecular weight of 360.80 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide is sourced from PubChem (CID 123457690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).