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

C23H26FN3O3S — CID 53018475

IUPAC5-(2,5-dimethylphenyl)sulfonyl-3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCc3c(c(COCc4cccc(F)c4)nn3C)C2)c1
InChIInChI=1S/C23H26FN3O3S/c1-16-7-8-17(2)23(11-16)31(28,29)27-10-9-22-20(13-27)21(25-26(22)3)15-30-14-18-5-4-6-19(24)12-18/h4-8,11-12H,9-10,13-15H2,1-3H3
InChIKeyPIYYZFZNOBKRDC-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.64
Rot. Bonds6

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

5-(2,5-dimethylphenyl)sulfonyl-3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 53018475) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)sulfonyl-3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)sulfonyl-3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID53018475
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name5-(2,5-dimethylphenyl)sulfonyl-3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCc3c(c(COCc4cccc(F)c4)nn3C)C2)c1
InChIInChI=1S/C23H26FN3O3S/c1-16-7-8-17(2)23(11-16)31(28,29)27-10-9-22-20(13-27)21(25-26(22)3)15-30-14-18-5-4-6-19(24)12-18/h4-8,11-12H,9-10,13-15H2,1-3H3
InChIKeyPIYYZFZNOBKRDC-UHFFFAOYSA-N
XLogP3.64
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)sulfonyl-3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 5-(2,5-dimethylphenyl)sulfonyl-3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 53018475) is 5-(2,5-dimethylphenyl)sulfonyl-3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-(2,5-dimethylphenyl)sulfonyl-3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-(2,5-dimethylphenyl)sulfonyl-3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is Cc1ccc(C)c(S(=O)(=O)N2CCc3c(c(COCc4cccc(F)c4)nn3C)C2)c1.
What is the InChIKey of 5-(2,5-dimethylphenyl)sulfonyl-3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is PIYYZFZNOBKRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-16-7-8-17(2)23(11-16)31(28,29)27-10-9-22-20(13-27)21(25-26(22)3)15-30-14-18-5-4-6-19(24)12-18/h4-8,11-12H,9-10,13-15H2,1-3H3.
What are the key properties of 5-(2,5-dimethylphenyl)sulfonyl-3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
5-(2,5-dimethylphenyl)sulfonyl-3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 443.54 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)sulfonyl-3-[(3-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 53018475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).