2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol

C19H25N7O2 — CID 11153301

IUPAC2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc[n+]([O-])c3)nc(N3CCC[C@H]3CCO)nc12
InChIInChI=1S/C19H25N7O2/c1-2-15-12-21-26-17(15)22-19(25-9-4-6-16(25)7-10-27)23-18(26)20-11-14-5-3-8-24(28)13-14/h3,5,8,12-13,16,27H,2,4,6-7,9-11H2,1H3,(H,20,22,23)/t16-/m0/s1
InChIKeyPRMNTVVPHWQZNB-INIZCTEOSA-N
MW383.46 g/mol
LogP1.28
Rot. Bonds7

About 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol

2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol (PubChem CID 11153301) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol
PubChem CID11153301
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc[n+]([O-])c3)nc(N3CCC[C@H]3CCO)nc12
InChIInChI=1S/C19H25N7O2/c1-2-15-12-21-26-17(15)22-19(25-9-4-6-16(25)7-10-27)23-18(26)20-11-14-5-3-8-24(28)13-14/h3,5,8,12-13,16,27H,2,4,6-7,9-11H2,1H3,(H,20,22,23)/t16-/m0/s1
InChIKeyPRMNTVVPHWQZNB-INIZCTEOSA-N
XLogP1.28
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol (CID 11153301) is 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol is CCc1cnn2c(NCc3ccc[n+]([O-])c3)nc(N3CCC[C@H]3CCO)nc12.
What is the InChIKey of 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol?
The InChIKey is PRMNTVVPHWQZNB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-2-15-12-21-26-17(15)22-19(25-9-4-6-16(25)7-10-27)23-18(26)20-11-14-5-3-8-24(28)13-14/h3,5,8,12-13,16,27H,2,4,6-7,9-11H2,1H3,(H,20,22,23)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol?
2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol has a molecular weight of 383.46 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 11153301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).