methyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate

C9H14N3O2+ — CID 176943219

IUPACmethyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate
SMILESCOC(=O)Cc1n[nH]c2c1C[NH2+]CC2
InChIInChI=1S/C9H13N3O2/c1-14-9(13)4-8-6-5-10-3-2-7(6)11-12-8/h10H,2-5H2,1H3,(H,11,12)/p+1
InChIKeyLYZNZVFXFOOZOW-UHFFFAOYSA-O
MW196.23 g/mol
LogP-1.26
Rot. Bonds2

About methyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate

methyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate (PubChem CID 176943219) has the molecular formula C9H14N3O2+ and a molecular weight of 196.23 g/mol. Its IUPAC name is methyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate
PubChem CID176943219
Molecular FormulaC9H14N3O2+
Molecular Weight196.23 g/mol
Exact Mass196.11
IUPAC Namemethyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate
SMILESCOC(=O)Cc1n[nH]c2c1C[NH2+]CC2
InChIInChI=1S/C9H13N3O2/c1-14-9(13)4-8-6-5-10-3-2-7(6)11-12-8/h10H,2-5H2,1H3,(H,11,12)/p+1
InChIKeyLYZNZVFXFOOZOW-UHFFFAOYSA-O
XLogP-1.26
TPSA71.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate?
The IUPAC name of methyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate (CID 176943219) is methyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate.
What is the SMILES notation for methyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate?
The canonical SMILES for methyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate is COC(=O)Cc1n[nH]c2c1C[NH2+]CC2.
What is the InChIKey of methyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate?
The InChIKey is LYZNZVFXFOOZOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13N3O2/c1-14-9(13)4-8-6-5-10-3-2-7(6)11-12-8/h10H,2-5H2,1H3,(H,11,12)/p+1.
What are the key properties of methyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate?
methyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate has a molecular weight of 196.23 g/mol, XLogP of -1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate is sourced from PubChem (CID 176943219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).