3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one

C20H21N3O3 — CID 46989994

IUPAC3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
SMILESO=C(CCc1ccco1)N1CCc2[nH]nc(COc3ccccc3)c2C1
InChIInChI=1S/C20H21N3O3/c24-20(9-8-16-7-4-12-25-16)23-11-10-18-17(13-23)19(22-21-18)14-26-15-5-2-1-3-6-15/h1-7,12H,8-11,13-14H2,(H,21,22)
InChIKeyMXRRDGHRDKNOMV-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.10
Rot. Bonds6

About 3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one

3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one (PubChem CID 46989994) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
PubChem CID46989994
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
SMILESO=C(CCc1ccco1)N1CCc2[nH]nc(COc3ccccc3)c2C1
InChIInChI=1S/C20H21N3O3/c24-20(9-8-16-7-4-12-25-16)23-11-10-18-17(13-23)19(22-21-18)14-26-15-5-2-1-3-6-15/h1-7,12H,8-11,13-14H2,(H,21,22)
InChIKeyMXRRDGHRDKNOMV-UHFFFAOYSA-N
XLogP3.10
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one (CID 46989994) is 3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one is O=C(CCc1ccco1)N1CCc2[nH]nc(COc3ccccc3)c2C1.
What is the InChIKey of 3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The InChIKey is MXRRDGHRDKNOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-20(9-8-16-7-4-12-25-16)23-11-10-18-17(13-23)19(22-21-18)14-26-15-5-2-1-3-6-15/h1-7,12H,8-11,13-14H2,(H,21,22).
What are the key properties of 3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one has a molecular weight of 351.41 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 46989994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).