3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

C16H17N7O2 — CID 137083715

IUPAC3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)nc(NC4CC4)nc23)c(O)[nH]1
InChIInChI=1S/C16H17N7O2/c24-12-6-8(14(25)20-12)5-9-7-17-23-13(9)21-15(18-10-1-2-10)22-16(23)19-11-3-4-11/h5-7,10-11,20,24-25H,1-4H2,(H,18,19,22)
InChIKeyZRRWOLKXGPTXGV-UHFFFAOYSA-N
MW339.36 g/mol
LogP0.05
Rot. Bonds4

About 3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137083715) has the molecular formula C16H17N7O2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137083715
Molecular FormulaC16H17N7O2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)nc(NC4CC4)nc23)c(O)[nH]1
InChIInChI=1S/C16H17N7O2/c24-12-6-8(14(25)20-12)5-9-7-17-23-13(9)21-15(18-10-1-2-10)22-16(23)19-11-3-4-11/h5-7,10-11,20,24-25H,1-4H2,(H,18,19,22)
InChIKeyZRRWOLKXGPTXGV-UHFFFAOYSA-N
XLogP0.05
TPSA123.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137083715) is 3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3/c(=N/C4CC4)nc(NC4CC4)nc23)c(O)[nH]1.
What is the InChIKey of 3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is ZRRWOLKXGPTXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2/c24-12-6-8(14(25)20-12)5-9-7-17-23-13(9)21-15(18-10-1-2-10)22-16(23)19-11-3-4-11/h5-7,10-11,20,24-25H,1-4H2,(H,18,19,22).
What are the key properties of 3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 339.36 g/mol, XLogP of 0.05, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137083715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).