7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium

C42H34N13O2S+3 — CID 157310364

IUPAC7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium
SMILESNc1cc(Oc2ccc3[nH]ccc3c2)[n+]2[nH]ccc2n1.c1cc(Oc2ccc3[nH]ccc3c2)[n+]2[nH]ccc2n1.c1cc(Sc2ccc3[nH]ccc3c2)[n+]2[nH]ccc2n1
InChIInChI=1S/C14H11N5O.C14H10N4O.C14H10N4S/c15-12-8-14(19-13(18-12)4-6-17-19)20-10-1-2-11-9(7-10)3-5-16-11;2*1-2-12-10(3-6-15-12)9-11(1)19-14-5-7-16-13-4-8-17-18(13)14/h1-8,16H,(H2,15,17,18);2*1-9,15H/p+3
InChIKeyKUEOXYDXDDDDOI-UHFFFAOYSA-Q
MW784.89 g/mol
LogP7.21
Rot. Bonds6

About 7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium

7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium (PubChem CID 157310364) has the molecular formula C42H34N13O2S+3 and a molecular weight of 784.89 g/mol. Its IUPAC name is 7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium.

Molecular Properties

Compound Name7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium
PubChem CID157310364
Molecular FormulaC42H34N13O2S+3
Molecular Weight784.89 g/mol
Exact Mass784.27
IUPAC Name7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium
SMILESNc1cc(Oc2ccc3[nH]ccc3c2)[n+]2[nH]ccc2n1.c1cc(Oc2ccc3[nH]ccc3c2)[n+]2[nH]ccc2n1.c1cc(Sc2ccc3[nH]ccc3c2)[n+]2[nH]ccc2n1
InChIInChI=1S/C14H11N5O.C14H10N4O.C14H10N4S/c15-12-8-14(19-13(18-12)4-6-17-19)20-10-1-2-11-9(7-10)3-5-16-11;2*1-2-12-10(3-6-15-12)9-11(1)19-14-5-7-16-13-4-8-17-18(13)14/h1-8,16H,(H2,15,17,18);2*1-9,15H/p+3
InChIKeyKUEOXYDXDDDDOI-UHFFFAOYSA-Q
XLogP7.21
TPSA190.19 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.89
LogP ≤ 57.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium with MolForge

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Related Compounds

7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;N-phenyl-2-[2-(1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-ylamino)-1,3-thiazol-5-yl]acetamide;N-[5-(1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-ylamino)pyrimidin-2-yl]benzamide
CID 158553556
5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;5-butylsulfanyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;5-(2,3-dihydroindol-1-ylmethyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,3-dimethylbutyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]aniline;5-heptyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;5-methoxy-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 158892053
4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 161137040
5-[(2S)-2-[2-[3-(1H-indol-5-yloxy)phenyl]-1H-imidazol-5-yl]-2-[4-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]-2-methylpyrazol-2-ium-1-yl]oxyethyl]-1,3-thiazole
CID 172300432

Frequently Asked Questions

What is the IUPAC name of 7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium?
The IUPAC name of 7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium (CID 157310364) is 7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium.
What is the SMILES notation for 7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium?
The canonical SMILES for 7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium is Nc1cc(Oc2ccc3[nH]ccc3c2)[n+]2[nH]ccc2n1.c1cc(Oc2ccc3[nH]ccc3c2)[n+]2[nH]ccc2n1.c1cc(Sc2ccc3[nH]ccc3c2)[n+]2[nH]ccc2n1.
What is the InChIKey of 7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium?
The InChIKey is KUEOXYDXDDDDOI-UHFFFAOYSA-Q. The full InChI is InChI=1S/C14H11N5O.C14H10N4O.C14H10N4S/c15-12-8-14(19-13(18-12)4-6-17-19)20-10-1-2-11-9(7-10)3-5-16-11;2*1-2-12-10(3-6-15-12)9-11(1)19-14-5-7-16-13-4-8-17-18(13)14/h1-8,16H,(H2,15,17,18);2*1-9,15H/p+3.
What are the key properties of 7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium?
7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium has a molecular weight of 784.89 g/mol, XLogP of 7.21, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium;7-(1H-indol-5-yloxy)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-amine;7-(1H-indol-5-ylsulfanyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium is sourced from PubChem (CID 157310364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).