N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide

C13H13FN8O2 — CID 171131269

IUPACN-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
SMILESCCn1ncc(C=NNC(=O)Cn2ncn3nccc3c2=O)c1F
InChIInChI=1S/C13H13FN8O2/c1-2-20-12(14)9(6-17-20)5-15-19-11(23)7-21-13(24)10-3-4-16-22(10)8-18-21/h3-6,8H,2,7H2,1H3,(H,19,23)
InChIKeyJEYITJGQSNTPHE-UHFFFAOYSA-N
MW332.30 g/mol
LogP-0.60
Rot. Bonds5

About N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide

N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide (PubChem CID 171131269) has the molecular formula C13H13FN8O2 and a molecular weight of 332.30 g/mol. Its IUPAC name is N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
PubChem CID171131269
Molecular FormulaC13H13FN8O2
Molecular Weight332.30 g/mol
Exact Mass332.11
IUPAC NameN-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
SMILESCCn1ncc(C=NNC(=O)Cn2ncn3nccc3c2=O)c1F
InChIInChI=1S/C13H13FN8O2/c1-2-20-12(14)9(6-17-20)5-15-19-11(23)7-21-13(24)10-3-4-16-22(10)8-18-21/h3-6,8H,2,7H2,1H3,(H,19,23)
InChIKeyJEYITJGQSNTPHE-UHFFFAOYSA-N
XLogP-0.60
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide?
The IUPAC name of N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide (CID 171131269) is N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide.
What is the SMILES notation for N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide?
The canonical SMILES for N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide is CCn1ncc(C=NNC(=O)Cn2ncn3nccc3c2=O)c1F.
What is the InChIKey of N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide?
The InChIKey is JEYITJGQSNTPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN8O2/c1-2-20-12(14)9(6-17-20)5-15-19-11(23)7-21-13(24)10-3-4-16-22(10)8-18-21/h3-6,8H,2,7H2,1H3,(H,19,23).
What are the key properties of N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide?
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide has a molecular weight of 332.30 g/mol, XLogP of -0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide is sourced from PubChem (CID 171131269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).