1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C22H20F3N3O — CID 70447917

IUPAC1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2Cc2ccccc2)C1
InChIInChI=1S/C22H20F3N3O/c1-15(29)27-11-10-20-19(14-27)21(17-8-5-9-18(12-17)22(23,24)25)26-28(20)13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3
InChIKeyFKMSALAPRNALGX-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.52
Rot. Bonds3

About 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 70447917) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID70447917
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2Cc2ccccc2)C1
InChIInChI=1S/C22H20F3N3O/c1-15(29)27-11-10-20-19(14-27)21(17-8-5-9-18(12-17)22(23,24)25)26-28(20)13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3
InChIKeyFKMSALAPRNALGX-UHFFFAOYSA-N
XLogP4.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 70447917) is 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2Cc2ccccc2)C1.
What is the InChIKey of 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is FKMSALAPRNALGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-15(29)27-11-10-20-19(14-27)21(17-8-5-9-18(12-17)22(23,24)25)26-28(20)13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3.
What are the key properties of 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 399.42 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 70447917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).