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

C21H22FN3O3S — CID 50832722

IUPAC5-(4-fluorophenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCn1nc(COCc2ccccc2)c2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C21H22FN3O3S/c1-24-21-11-12-25(29(26,27)18-9-7-17(22)8-10-18)13-19(21)20(23-24)15-28-14-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyQCUDKEXOPNQBRG-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.02
Rot. Bonds6

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

5-(4-fluorophenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 50832722) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID50832722
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name5-(4-fluorophenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCn1nc(COCc2ccccc2)c2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C21H22FN3O3S/c1-24-21-11-12-25(29(26,27)18-9-7-17(22)8-10-18)13-19(21)20(23-24)15-28-14-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyQCUDKEXOPNQBRG-UHFFFAOYSA-N
XLogP3.02
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 50832722) is 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is Cn1nc(COCc2ccccc2)c2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is QCUDKEXOPNQBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-24-21-11-12-25(29(26,27)18-9-7-17(22)8-10-18)13-19(21)20(23-24)15-28-14-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3.
What are the key properties of 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
5-(4-fluorophenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 415.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfonyl-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 50832722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).