3-(4-fluorophenyl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C21H21F2N3O2S — CID 71533617

IUPAC3-(4-fluorophenyl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESC[C@H](c1ccc(F)cc1)n1nc(-c2ccc(F)cc2)c2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C21H21F2N3O2S/c1-14(15-3-7-17(22)8-4-15)26-20-11-12-25(29(2,27)28)13-19(20)21(24-26)16-5-9-18(23)10-6-16/h3-10,14H,11-13H2,1-2H3/t14-/m1/s1
InChIKeyZGVULUIJOKITAC-CQSZACIVSA-N
MW417.48 g/mol
LogP3.76
Rot. Bonds4

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

3-(4-fluorophenyl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 71533617) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID71533617
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name3-(4-fluorophenyl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESC[C@H](c1ccc(F)cc1)n1nc(-c2ccc(F)cc2)c2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C21H21F2N3O2S/c1-14(15-3-7-17(22)8-4-15)26-20-11-12-25(29(2,27)28)13-19(20)21(24-26)16-5-9-18(23)10-6-16/h3-10,14H,11-13H2,1-2H3/t14-/m1/s1
InChIKeyZGVULUIJOKITAC-CQSZACIVSA-N
XLogP3.76
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(4-fluorophenyl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 71533617) is 3-(4-fluorophenyl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(4-fluorophenyl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is C[C@H](c1ccc(F)cc1)n1nc(-c2ccc(F)cc2)c2c1CCN(S(C)(=O)=O)C2.
What is the InChIKey of 3-(4-fluorophenyl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is ZGVULUIJOKITAC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-14(15-3-7-17(22)8-4-15)26-20-11-12-25(29(2,27)28)13-19(20)21(24-26)16-5-9-18(23)10-6-16/h3-10,14H,11-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
3-(4-fluorophenyl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 417.48 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 71533617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).