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

C21H23N3O3S — CID 50832764

IUPAC5-(benzenesulfonyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCn1nc(COCc2ccccc2)c2c1CCN(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C21H23N3O3S/c1-23-21-12-13-24(28(25,26)18-10-6-3-7-11-18)14-19(21)20(22-23)16-27-15-17-8-4-2-5-9-17/h2-11H,12-16H2,1H3
InChIKeyLUUHHHWOHPJGHH-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.88
Rot. Bonds6

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

5-(benzenesulfonyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 50832764) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID50832764
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name5-(benzenesulfonyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCn1nc(COCc2ccccc2)c2c1CCN(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C21H23N3O3S/c1-23-21-12-13-24(28(25,26)18-10-6-3-7-11-18)14-19(21)20(22-23)16-27-15-17-8-4-2-5-9-17/h2-11H,12-16H2,1H3
InChIKeyLUUHHHWOHPJGHH-UHFFFAOYSA-N
XLogP2.88
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 50832722
5-(3,5-dimethylphenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 50832796
1-methyl-5-methylsulfonyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 50832735
5-benzylsulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 50832612
5-(4-chlorophenyl)sulfonyl-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 50832650
5-(2-ethylphenyl)sulfonyl-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 53018467
3-[(3-fluorophenyl)methoxymethyl]-5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 53018477
5-(2-ethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 53018462
3-[(3-fluorophenyl)methoxymethyl]-1-methyl-5-[(4-methylphenyl)methylsulfonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 53018476
5-cyclopropylsulfonyl-1-methyl-3-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 71837240
5-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066677
N-(4-fluorophenyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53018232

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 5-(benzenesulfonyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 50832764) is 5-(benzenesulfonyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-(benzenesulfonyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-(benzenesulfonyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is Cn1nc(COCc2ccccc2)c2c1CCN(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 5-(benzenesulfonyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is LUUHHHWOHPJGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-23-21-12-13-24(28(25,26)18-10-6-3-7-11-18)14-19(21)20(22-23)16-27-15-17-8-4-2-5-9-17/h2-11H,12-16H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
5-(benzenesulfonyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 397.50 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 50832764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).