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

C23H21F4N3O2 — CID 71533026

IUPAC1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc(OC(F)(F)F)c3)nn2C(C)c2ccc(F)cc2)C1
InChIInChI=1S/C23H21F4N3O2/c1-14(16-6-8-18(24)9-7-16)30-21-10-11-29(15(2)31)13-20(21)22(28-30)17-4-3-5-19(12-17)32-23(25,26)27/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyZCKLBOGBQNDZDJ-UHFFFAOYSA-N
MW447.43 g/mol
LogP5.10
Rot. Bonds4

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

1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71533026) has the molecular formula C23H21F4N3O2 and a molecular weight of 447.43 g/mol. Its IUPAC name is 1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71533026
Molecular FormulaC23H21F4N3O2
Molecular Weight447.43 g/mol
Exact Mass447.16
IUPAC Name1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc(OC(F)(F)F)c3)nn2C(C)c2ccc(F)cc2)C1
InChIInChI=1S/C23H21F4N3O2/c1-14(16-6-8-18(24)9-7-16)30-21-10-11-29(15(2)31)13-20(21)22(28-30)17-4-3-5-19(12-17)32-23(25,26)27/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyZCKLBOGBQNDZDJ-UHFFFAOYSA-N
XLogP5.10
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71533026) is 1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3cccc(OC(F)(F)F)c3)nn2C(C)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is ZCKLBOGBQNDZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O2/c1-14(16-6-8-18(24)9-7-16)30-21-10-11-29(15(2)31)13-20(21)22(28-30)17-4-3-5-19(12-17)32-23(25,26)27/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of 1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 447.43 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71533026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).