5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C22H24FN3O3S — CID 53018460

IUPAC5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCn1nc(COCc2ccccc2F)c2c1CCN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C22H24FN3O3S/c1-25-22-11-12-26(30(27,28)16-17-7-3-2-4-8-17)13-19(22)21(24-25)15-29-14-18-9-5-6-10-20(18)23/h2-10H,11-16H2,1H3
InChIKeyIXQWZGLKQDXZIB-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.16
Rot. Bonds7

About 5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 53018460) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID53018460
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCn1nc(COCc2ccccc2F)c2c1CCN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C22H24FN3O3S/c1-25-22-11-12-26(30(27,28)16-17-7-3-2-4-8-17)13-19(22)21(24-25)15-29-14-18-9-5-6-10-20(18)23/h2-10H,11-16H2,1H3
InChIKeyIXQWZGLKQDXZIB-UHFFFAOYSA-N
XLogP3.16
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 53018460) is 5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is Cn1nc(COCc2ccccc2F)c2c1CCN(S(=O)(=O)Cc1ccccc1)C2.
What is the InChIKey of 5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is IXQWZGLKQDXZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-25-22-11-12-26(30(27,28)16-17-7-3-2-4-8-17)13-19(22)21(24-25)15-29-14-18-9-5-6-10-20(18)23/h2-10H,11-16H2,1H3.
What are the key properties of 5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 429.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 53018460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).