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

C21H19F4N3O2S — CID 139062446

IUPAC1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H19F4N3O2S/c1-31(29,30)27-11-10-19-18(13-27)20(15-4-6-16(7-5-15)21(23,24)25)26-28(19)12-14-2-8-17(22)9-3-14/h2-9H,10-13H2,1H3
InChIKeyXYGOVEQLKIGJDD-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.07
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 139062446) has the molecular formula C21H19F4N3O2S and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID139062446
Molecular FormulaC21H19F4N3O2S
Molecular Weight453.46 g/mol
Exact Mass453.11
IUPAC Name1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H19F4N3O2S/c1-31(29,30)27-11-10-19-18(13-27)20(15-4-6-16(7-5-15)21(23,24)25)26-28(19)12-14-2-8-17(22)9-3-14/h2-9H,10-13H2,1H3
InChIKeyXYGOVEQLKIGJDD-UHFFFAOYSA-N
XLogP4.07
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 139062446) is 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is XYGOVEQLKIGJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2S/c1-31(29,30)27-11-10-19-18(13-27)20(15-4-6-16(7-5-15)21(23,24)25)26-28(19)12-14-2-8-17(22)9-3-14/h2-9H,10-13H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 453.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 139062446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).