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

C17H21N3O3 — CID 82586085

IUPACmethyl 2-[5-methyl-3-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetate
SMILESCOC(=O)Cn1nc(COc2ccccc2)c2c1CCN(C)C2
InChIInChI=1S/C17H21N3O3/c1-19-9-8-16-14(10-19)15(18-20(16)11-17(21)22-2)12-23-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
InChIKeyVRCFULWVDUDZAX-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.62
Rot. Bonds5

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

methyl 2-[5-methyl-3-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetate (PubChem CID 82586085) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-[5-methyl-3-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methyl-3-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetate
PubChem CID82586085
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl 2-[5-methyl-3-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetate
SMILESCOC(=O)Cn1nc(COc2ccccc2)c2c1CCN(C)C2
InChIInChI=1S/C17H21N3O3/c1-19-9-8-16-14(10-19)15(18-20(16)11-17(21)22-2)12-23-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
InChIKeyVRCFULWVDUDZAX-UHFFFAOYSA-N
XLogP1.62
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methyl-3-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetate?
The IUPAC name of methyl 2-[5-methyl-3-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetate (CID 82586085) is methyl 2-[5-methyl-3-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-methyl-3-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-methyl-3-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetate is COC(=O)Cn1nc(COc2ccccc2)c2c1CCN(C)C2.
What is the InChIKey of methyl 2-[5-methyl-3-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetate?
The InChIKey is VRCFULWVDUDZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19-9-8-16-14(10-19)15(18-20(16)11-17(21)22-2)12-23-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3.
What are the key properties of methyl 2-[5-methyl-3-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetate?
methyl 2-[5-methyl-3-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetate has a molecular weight of 315.37 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methyl-3-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetate is sourced from PubChem (CID 82586085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).