2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide

C16H17N5O2 — CID 131632878

IUPAC2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide
SMILESCc1ccc(-c2cc3c(=O)n(CC(N)=NO)ccn3n2)c(C)c1
InChIInChI=1S/C16H17N5O2/c1-10-3-4-12(11(2)7-10)13-8-14-16(22)20(9-15(17)19-23)5-6-21(14)18-13/h3-8,23H,9H2,1-2H3,(H2,17,19)
InChIKeyPENPZASMICXRTF-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.53
Rot. Bonds3

About 2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide

2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide (PubChem CID 131632878) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide
PubChem CID131632878
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide
SMILESCc1ccc(-c2cc3c(=O)n(CC(N)=NO)ccn3n2)c(C)c1
InChIInChI=1S/C16H17N5O2/c1-10-3-4-12(11(2)7-10)13-8-14-16(22)20(9-15(17)19-23)5-6-21(14)18-13/h3-8,23H,9H2,1-2H3,(H2,17,19)
InChIKeyPENPZASMICXRTF-UHFFFAOYSA-N
XLogP1.53
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.53
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 2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide (CID 131632878) is 2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide is Cc1ccc(-c2cc3c(=O)n(CC(N)=NO)ccn3n2)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide?
The InChIKey is PENPZASMICXRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-10-3-4-12(11(2)7-10)13-8-14-16(22)20(9-15(17)19-23)5-6-21(14)18-13/h3-8,23H,9H2,1-2H3,(H2,17,19).
What are the key properties of 2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide?
2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide has a molecular weight of 311.35 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 131632878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).