3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide

C18H17F3N4O3 — CID 51347348

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide
SMILESCc1noc(C)c1-c1c(-c2ccc(O)cc2)c(C(F)(F)F)n(C)c1/C(N)=N/O
InChIInChI=1S/C18H17F3N4O3/c1-8-12(9(2)28-24-8)14-13(10-4-6-11(26)7-5-10)16(18(19,20)21)25(3)15(14)17(22)23-27/h4-7,26-27H,1-3H3,(H2,22,23)
InChIKeyLSZBNOOSFGLCMO-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.78
Rot. Bonds3

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide (PubChem CID 51347348) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide
PubChem CID51347348
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide
SMILESCc1noc(C)c1-c1c(-c2ccc(O)cc2)c(C(F)(F)F)n(C)c1/C(N)=N/O
InChIInChI=1S/C18H17F3N4O3/c1-8-12(9(2)28-24-8)14-13(10-4-6-11(26)7-5-10)16(18(19,20)21)25(3)15(14)17(22)23-27/h4-7,26-27H,1-3H3,(H2,22,23)
InChIKeyLSZBNOOSFGLCMO-UHFFFAOYSA-N
XLogP3.78
TPSA109.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide (CID 51347348) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide is Cc1noc(C)c1-c1c(-c2ccc(O)cc2)c(C(F)(F)F)n(C)c1/C(N)=N/O.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide?
The InChIKey is LSZBNOOSFGLCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-8-12(9(2)28-24-8)14-13(10-4-6-11(26)7-5-10)16(18(19,20)21)25(3)15(14)17(22)23-27/h4-7,26-27H,1-3H3,(H2,22,23).
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide has a molecular weight of 394.35 g/mol, XLogP of 3.78, 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)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide is sourced from PubChem (CID 51347348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).