1-[1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C22H21F3N4O — CID 71533186

IUPAC1-[1-[(3-methyl-2-pyridinyl)methyl]-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)nn2Cc2ncccc2C)C1
InChIInChI=1S/C22H21F3N4O/c1-14-5-4-9-26-19(14)13-29-20-8-10-28(15(2)30)12-18(20)21(27-29)16-6-3-7-17(11-16)22(23,24)25/h3-7,9,11H,8,10,12-13H2,1-2H3
InChIKeyMXJGOIDFIKRWMM-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.23
Rot. Bonds3

About 1-[1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71533186) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-[1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71533186
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name1-[1-[(3-methyl-2-pyridinyl)methyl]-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)nn2Cc2ncccc2C)C1
InChIInChI=1S/C22H21F3N4O/c1-14-5-4-9-26-19(14)13-29-20-8-10-28(15(2)30)12-18(20)21(27-29)16-6-3-7-17(11-16)22(23,24)25/h3-7,9,11H,8,10,12-13H2,1-2H3
InChIKeyMXJGOIDFIKRWMM-UHFFFAOYSA-N
XLogP4.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71533186) is 1-[1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[(3-methyl-2-pyridinyl)methyl]-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)nn2Cc2ncccc2C)C1.
What is the InChIKey of 1-[1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is MXJGOIDFIKRWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-14-5-4-9-26-19(14)13-29-20-8-10-28(15(2)30)12-18(20)21(27-29)16-6-3-7-17(11-16)22(23,24)25/h3-7,9,11H,8,10,12-13H2,1-2H3.
What are the key properties of 1-[1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 414.43 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71533186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).