[1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate

C13H12ClF3N4O2 — CID 170351674

IUPAC[1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC1CC(OC(=O)C(F)(F)F)CN1c1n[nH]c2cc(Cl)ncc12
InChIInChI=1S/C13H12ClF3N4O2/c1-6-2-7(23-12(22)13(15,16)17)5-21(6)11-8-4-18-10(14)3-9(8)19-20-11/h3-4,6-7H,2,5H2,1H3,(H,19,20)
InChIKeyHOUMIGPMXRZAGZ-UHFFFAOYSA-N
MW348.71 g/mol
LogP2.68
Rot. Bonds2

About [1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate

[1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 170351674) has the molecular formula C13H12ClF3N4O2 and a molecular weight of 348.71 g/mol. Its IUPAC name is [1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID170351674
Molecular FormulaC13H12ClF3N4O2
Molecular Weight348.71 g/mol
Exact Mass348.06
IUPAC Name[1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC1CC(OC(=O)C(F)(F)F)CN1c1n[nH]c2cc(Cl)ncc12
InChIInChI=1S/C13H12ClF3N4O2/c1-6-2-7(23-12(22)13(15,16)17)5-21(6)11-8-4-18-10(14)3-9(8)19-20-11/h3-4,6-7H,2,5H2,1H3,(H,19,20)
InChIKeyHOUMIGPMXRZAGZ-UHFFFAOYSA-N
XLogP2.68
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.71
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 170351674) is [1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate is CC1CC(OC(=O)C(F)(F)F)CN1c1n[nH]c2cc(Cl)ncc12.
What is the InChIKey of [1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is HOUMIGPMXRZAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O2/c1-6-2-7(23-12(22)13(15,16)17)5-21(6)11-8-4-18-10(14)3-9(8)19-20-11/h3-4,6-7H,2,5H2,1H3,(H,19,20).
What are the key properties of [1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 348.71 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-5-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170351674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).