1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide

C19H16ClN5O3 — CID 123143016

About 1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide

1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide (PubChem CID 123143016) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is 1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: 1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide
• PubChem CID: 123143016
• Molecular Formula: C19H16ClN5O3
• Molecular Weight: 397.82 g/mol
• Exact Mass: 397.09
• IUPAC Name: 1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide
• SMILES: Cc1noc(C)c1-c1c(C(N)=NO)c2cccnc2n1-c1ccc(O)cc1Cl
• InChI: InChI=1S/C19H16ClN5O3/c1-9-15(10(2)28-24-9)17-16(18(21)23-27)12-4-3-7-22-19(12)25(17)14-6-5-11(26)8-13(14)20/h3-8,26-27H,1-2H3,(H2,21,23)
• InChIKey: LBYMFQXOLIMXEP-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 122.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.82
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide?

The IUPAC name of 1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide (CID 123143016) is 1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide.

What is the SMILES notation for 1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide?

The canonical SMILES for 1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide is Cc1noc(C)c1-c1c(C(N)=NO)c2cccnc2n1-c1ccc(O)cc1Cl.

What is the InChIKey of 1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide?

The InChIKey is LBYMFQXOLIMXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-9-15(10(2)28-24-9)17-16(18(21)23-27)12-4-3-7-22-19(12)25(17)14-6-5-11(26)8-13(14)20/h3-8,26-27H,1-2H3,(H2,21,23).

What are the key properties of 1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide?

1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide has a molecular weight of 397.82 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxypyrrolo[2,3-b]pyridine-3-carboximidamide is sourced from PubChem (CID 123143016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).