5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C17H23N3O3S — CID 50832780

IUPAC5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCCS(=O)(=O)N1CCc2c(c(COCc3ccccc3)nn2C)C1
InChIInChI=1S/C17H23N3O3S/c1-3-24(21,22)20-10-9-17-15(11-20)16(18-19(17)2)13-23-12-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3
InChIKeyNIVQULCEFMMITL-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.84
Rot. Bonds6

About 5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 50832780) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID50832780
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCCS(=O)(=O)N1CCc2c(c(COCc3ccccc3)nn2C)C1
InChIInChI=1S/C17H23N3O3S/c1-3-24(21,22)20-10-9-17-15(11-20)16(18-19(17)2)13-23-12-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3
InChIKeyNIVQULCEFMMITL-UHFFFAOYSA-N
XLogP1.84
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 50832780) is 5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is CCS(=O)(=O)N1CCc2c(c(COCc3ccccc3)nn2C)C1.
What is the InChIKey of 5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is NIVQULCEFMMITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-3-24(21,22)20-10-9-17-15(11-20)16(18-19(17)2)13-23-12-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3.
What are the key properties of 5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 349.46 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 50832780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).