2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine

C40H41N18O4+ — CID 157366960

IUPAC2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine
SMILESOCCn1cc(-c2cnc3nnn(Cc4cc[n+]5ccc(CO)n5c4)c3n2)cn1.c1cn2cc(Cn3nnc4ncc(-c5cnn(CCOC6CCCCO6)c5)nc43)ccc2n1
InChIInChI=1S/C22H23N9O2.C18H18N9O2/c1-2-9-32-20(3-1)33-10-8-30-15-17(11-25-30)18-12-24-21-22(26-18)31(28-27-21)14-16-4-5-19-23-6-7-29(19)13-16;28-6-5-24-11-14(7-20-24)16-8-19-17-18(21-16)26(23-22-17)9-13-1-3-25-4-2-15(12-29)27(25)10-13/h4-7,11-13,15,20H,1-3,8-10,14H2;1-4,7-8,10-11,28-29H,5-6,9,12H2/q;+1
InChIKeyJISAATYUBDNKEV-UHFFFAOYSA-N
MW837.89 g/mol
LogP1.78
Rot. Bonds13

About 2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine

2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine (PubChem CID 157366960) has the molecular formula C40H41N18O4+ and a molecular weight of 837.89 g/mol. Its IUPAC name is 2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine.

Molecular Properties

Compound Name2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine
PubChem CID157366960
Molecular FormulaC40H41N18O4+
Molecular Weight837.89 g/mol
Exact Mass837.36
IUPAC Name2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine
SMILESOCCn1cc(-c2cnc3nnn(Cc4cc[n+]5ccc(CO)n5c4)c3n2)cn1.c1cn2cc(Cn3nnc4ncc(-c5cnn(CCOC6CCCCO6)c5)nc43)ccc2n1
InChIInChI=1S/C22H23N9O2.C18H18N9O2/c1-2-9-32-20(3-1)33-10-8-30-15-17(11-25-30)18-12-24-21-22(26-18)31(28-27-21)14-16-4-5-19-23-6-7-29(19)13-16;28-6-5-24-11-14(7-20-24)16-8-19-17-18(21-16)26(23-22-17)9-13-1-3-25-4-2-15(12-29)27(25)10-13/h4-7,11-13,15,20H,1-3,8-10,14H2;1-4,7-8,10-11,28-29H,5-6,9,12H2/q;+1
InChIKeyJISAATYUBDNKEV-UHFFFAOYSA-N
XLogP1.78
TPSA233.35 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.89
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine with MolForge

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Related Compounds

5-bromo-3-(pyrazolo[1,5-a]pyridin-5-ylmethyl)triazolo[4,5-b]pyrazine;5-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]pyrazolo[1,5-a]pyridine-3-carbaldehyde;5-[[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]pyrazolo[1,5-a]pyridine-3-carbaldehyde;[5-[[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]methanol
CID 157328949
2-[4-[3-(imidazo[1,2-a]pyridin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile
CID 53261693
methanesulfonic acid;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 24852079
6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 89443564
6-[[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 59341868
2-[4-[5-amino-6-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrazin-2-yl]pyrazol-1-yl]ethanol
CID 139321220
3-[(3-chloroimidazo[1,2-a]pyridin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
CID 53262254
4-[(4-methoxyphenyl)methyl]-2-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine
CID 142744955
1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylic acid
CID 22064747
4-chloro-1-[2-[(2S)-oxan-2-yl]oxyethyl]pyrazole
CID 99799549
2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
CID 91667500
6-[[3-(1-propylpyrazol-4-yl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]methyl]imidazo[1,2-a]pyridine
CID 118214093

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine?
The IUPAC name of 2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine (CID 157366960) is 2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine.
What is the SMILES notation for 2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine?
The canonical SMILES for 2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine is OCCn1cc(-c2cnc3nnn(Cc4cc[n+]5ccc(CO)n5c4)c3n2)cn1.c1cn2cc(Cn3nnc4ncc(-c5cnn(CCOC6CCCCO6)c5)nc43)ccc2n1.
What is the InChIKey of 2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine?
The InChIKey is JISAATYUBDNKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O2.C18H18N9O2/c1-2-9-32-20(3-1)33-10-8-30-15-17(11-25-30)18-12-24-21-22(26-18)31(28-27-21)14-16-4-5-19-23-6-7-29(19)13-16;28-6-5-24-11-14(7-20-24)16-8-19-17-18(21-16)26(23-22-17)9-13-1-3-25-4-2-15(12-29)27(25)10-13/h4-7,11-13,15,20H,1-3,8-10,14H2;1-4,7-8,10-11,28-29H,5-6,9,12H2/q;+1.
What are the key properties of 2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine?
2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine has a molecular weight of 837.89 g/mol, XLogP of 1.78, 13 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[3-(hydroxymethyl)pyrazolo[1,2-a]pyridazin-9-ium-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazine is sourced from PubChem (CID 157366960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).