N'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide

C12H15N5O2 — CID 114655175

IUPACN'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide
SMILESCC(C)n1ccnc(-n2cccc2/C(N)=N/O)c1=O
InChIInChI=1S/C12H15N5O2/c1-8(2)16-7-5-14-11(12(16)18)17-6-3-4-9(17)10(13)15-19/h3-8,19H,1-2H3,(H2,13,15)
InChIKeyKIXDVFDNZOZFSU-UHFFFAOYSA-N
MW261.29 g/mol
LogP0.71
Rot. Bonds3

About N'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide

N'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide (PubChem CID 114655175) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is N'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide
PubChem CID114655175
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC NameN'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide
SMILESCC(C)n1ccnc(-n2cccc2/C(N)=N/O)c1=O
InChIInChI=1S/C12H15N5O2/c1-8(2)16-7-5-14-11(12(16)18)17-6-3-4-9(17)10(13)15-19/h3-8,19H,1-2H3,(H2,13,15)
InChIKeyKIXDVFDNZOZFSU-UHFFFAOYSA-N
XLogP0.71
TPSA98.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
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 N'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide?
The IUPAC name of N'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide (CID 114655175) is N'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide?
The canonical SMILES for N'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide is CC(C)n1ccnc(-n2cccc2/C(N)=N/O)c1=O.
What is the InChIKey of N'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide?
The InChIKey is KIXDVFDNZOZFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-8(2)16-7-5-14-11(12(16)18)17-6-3-4-9(17)10(13)15-19/h3-8,19H,1-2H3,(H2,13,15).
What are the key properties of N'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide?
N'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide has a molecular weight of 261.29 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)pyrrole-2-carboximidamide is sourced from PubChem (CID 114655175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).