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

C21H20FN7O2 — CID 137057889

IUPAC3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/CCc4cccc(F)c4)nc(NC4CC4)nc23)c(O)[nH]1
InChIInChI=1S/C21H20FN7O2/c22-15-3-1-2-12(8-15)6-7-23-21-28-20(25-16-4-5-16)27-18-14(11-24-29(18)21)9-13-10-17(30)26-19(13)31/h1-3,8-11,16,26,30-31H,4-7H2,(H,23,25,28)
InChIKeyBCVPROSOROSQNR-UHFFFAOYSA-N
MW421.44 g/mol
LogP1.27
Rot. Bonds6

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

3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137057889) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is 3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137057889
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/CCc4cccc(F)c4)nc(NC4CC4)nc23)c(O)[nH]1
InChIInChI=1S/C21H20FN7O2/c22-15-3-1-2-12(8-15)6-7-23-21-28-20(25-16-4-5-16)27-18-14(11-24-29(18)21)9-13-10-17(30)26-19(13)31/h1-3,8-11,16,26,30-31H,4-7H2,(H,23,25,28)
InChIKeyBCVPROSOROSQNR-UHFFFAOYSA-N
XLogP1.27
TPSA123.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137057889) is 3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[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-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3/c(=N/CCc4cccc(F)c4)nc(NC4CC4)nc23)c(O)[nH]1.
What is the InChIKey of 3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is BCVPROSOROSQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c22-15-3-1-2-12(8-15)6-7-23-21-28-20(25-16-4-5-16)27-18-14(11-24-29(18)21)9-13-10-17(30)26-19(13)31/h1-3,8-11,16,26,30-31H,4-7H2,(H,23,25,28).
What are the key properties of 3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 421.44 g/mol, XLogP of 1.27, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137057889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).