3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

C21H22FN7O3 — CID 137048711

IUPAC3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCOCCNc1n/c(=N\CCc2cccc(F)c2)n2ncc(=Cc3cc(O)[nH]c3O)c2n1
InChIInChI=1S/C21H22FN7O3/c1-32-8-7-23-20-27-18-15(10-14-11-17(30)26-19(14)31)12-25-29(18)21(28-20)24-6-5-13-3-2-4-16(22)9-13/h2-4,9-12,26,30-31H,5-8H2,1H3,(H,23,24,28)
InChIKeyCXZYAWIFZCPDOU-UHFFFAOYSA-N
MW439.45 g/mol
LogP0.75
Rot. Bonds8

About 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137048711) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137048711
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Name3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCOCCNc1n/c(=N\CCc2cccc(F)c2)n2ncc(=Cc3cc(O)[nH]c3O)c2n1
InChIInChI=1S/C21H22FN7O3/c1-32-8-7-23-20-27-18-15(10-14-11-17(30)26-19(14)31)12-25-29(18)21(28-20)24-6-5-13-3-2-4-16(22)9-13/h2-4,9-12,26,30-31H,5-8H2,1H3,(H,23,24,28)
InChIKeyCXZYAWIFZCPDOU-UHFFFAOYSA-N
XLogP0.75
TPSA132.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137048711) is 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is COCCNc1n/c(=N\CCc2cccc(F)c2)n2ncc(=Cc3cc(O)[nH]c3O)c2n1.
What is the InChIKey of 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is CXZYAWIFZCPDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-32-8-7-23-20-27-18-15(10-14-11-17(30)26-19(14)31)12-25-29(18)21(28-20)24-6-5-13-3-2-4-16(22)9-13/h2-4,9-12,26,30-31H,5-8H2,1H3,(H,23,24,28).
What are the key properties of 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 439.45 g/mol, XLogP of 0.75, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137048711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).