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

C23H26FN3O3S — CID 53018461

IUPAC5-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCc3c(c(COCc4ccccc4F)nn3C)C2)c1
InChIInChI=1S/C23H26FN3O3S/c1-16-8-9-17(2)23(12-16)31(28,29)27-11-10-22-19(13-27)21(25-26(22)3)15-30-14-18-6-4-5-7-20(18)24/h4-9,12H,10-11,13-15H2,1-3H3
InChIKeyINJHXFCBHJDODS-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.64
Rot. Bonds6

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

5-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 53018461) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID53018461
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name5-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCc3c(c(COCc4ccccc4F)nn3C)C2)c1
InChIInChI=1S/C23H26FN3O3S/c1-16-8-9-17(2)23(12-16)31(28,29)27-11-10-22-19(13-27)21(25-26(22)3)15-30-14-18-6-4-5-7-20(18)24/h4-9,12H,10-11,13-15H2,1-3H3
InChIKeyINJHXFCBHJDODS-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-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 5-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 53018461) is 5-(2,5-dimethylphenyl)sulfonyl-3-[(2-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-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is Cc1ccc(C)c(S(=O)(=O)N2CCc3c(c(COCc4ccccc4F)nn3C)C2)c1.
What is the InChIKey of 5-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is INJHXFCBHJDODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-16-8-9-17(2)23(12-16)31(28,29)27-11-10-22-19(13-27)21(25-26(22)3)15-30-14-18-6-4-5-7-20(18)24/h4-9,12H,10-11,13-15H2,1-3H3.
What are the key properties of 5-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
5-(2,5-dimethylphenyl)sulfonyl-3-[(2-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-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 53018461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).