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

C23H26FN3O3S — CID 53018471

IUPAC5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCc1ccc(COCc2nn(C)c3c2CN(S(=O)(=O)Cc2cccc(F)c2)CC3)cc1
InChIInChI=1S/C23H26FN3O3S/c1-17-6-8-18(9-7-17)14-30-15-22-21-13-27(11-10-23(21)26(2)25-22)31(28,29)16-19-4-3-5-20(24)12-19/h3-9,12H,10-11,13-16H2,1-2H3
InChIKeyMUKDEGKAQHKNBH-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.47
Rot. Bonds7

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

5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 53018471) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID53018471
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCc1ccc(COCc2nn(C)c3c2CN(S(=O)(=O)Cc2cccc(F)c2)CC3)cc1
InChIInChI=1S/C23H26FN3O3S/c1-17-6-8-18(9-7-17)14-30-15-22-21-13-27(11-10-23(21)26(2)25-22)31(28,29)16-19-4-3-5-20(24)12-19/h3-9,12H,10-11,13-16H2,1-2H3
InChIKeyMUKDEGKAQHKNBH-UHFFFAOYSA-N
XLogP3.47
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 53018471) is 5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is Cc1ccc(COCc2nn(C)c3c2CN(S(=O)(=O)Cc2cccc(F)c2)CC3)cc1.
What is the InChIKey of 5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is MUKDEGKAQHKNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-17-6-8-18(9-7-17)14-30-15-22-21-13-27(11-10-23(21)26(2)25-22)31(28,29)16-19-4-3-5-20(24)12-19/h3-9,12H,10-11,13-16H2,1-2H3.
What are the key properties of 5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 443.54 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 53018471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).