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

C22H21F3N4O — CID 121372870

IUPAC1-[1-methyl-3-[4-[3-(trifluoromethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3)nn2C)C1
InChIInChI=1S/C22H21F3N4O/c1-14(30)29-11-10-20-19(13-29)21(27-28(20)2)26-18-8-6-15(7-9-18)16-4-3-5-17(12-16)22(23,24)25/h3-9,12H,10-11,13H2,1-2H3,(H,26,27)
InChIKeyORAGEWAFIXGRFQ-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.75
Rot. Bonds3

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

1-[1-methyl-3-[4-[3-(trifluoromethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121372870) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-[1-methyl-3-[4-[3-(trifluoromethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-3-[4-[3-(trifluoromethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121372870
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name1-[1-methyl-3-[4-[3-(trifluoromethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3)nn2C)C1
InChIInChI=1S/C22H21F3N4O/c1-14(30)29-11-10-20-19(13-29)21(27-28(20)2)26-18-8-6-15(7-9-18)16-4-3-5-17(12-16)22(23,24)25/h3-9,12H,10-11,13H2,1-2H3,(H,26,27)
InChIKeyORAGEWAFIXGRFQ-UHFFFAOYSA-N
XLogP4.75
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-methyl-3-[4-[3-(trifluoromethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-(4-Fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylphenyl)pyridazin-3-one
CID 136226812
1-(4-Fluorophenyl)-3-[2-methyl-5-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea
CID 2810697
N-(3-tert-Butyl-1-methyl-5-pyrazolyl)-N'-(4-(4-acetaminophenyl)methylphenyl)urea
CID 44286313
1-(2-Benzyl-5-methylpyrazol-3-yl)-3-(3,4-difluorophenyl)urea
CID 48750778
N-[1-(4-cyanocyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
CID 54754844
US9763922, Example 44
CID 121372691
1-[1-(cyclopropylmethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372879
1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372880
1-[1-methyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372897
1-[1-benzyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372898
1-[1-(cyclopropylmethyl)-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372990
1-[1-(cyclopropylmethyl)-3-(3-pyridin-4-ylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373004

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-[4-[3-(trifluoromethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-methyl-3-[4-[3-(trifluoromethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121372870) is 1-[1-methyl-3-[4-[3-(trifluoromethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-3-[4-[3-(trifluoromethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-methyl-3-[4-[3-(trifluoromethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3)nn2C)C1.
What is the InChIKey of 1-[1-methyl-3-[4-[3-(trifluoromethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is ORAGEWAFIXGRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-14(30)29-11-10-20-19(13-29)21(27-28(20)2)26-18-8-6-15(7-9-18)16-4-3-5-17(12-16)22(23,24)25/h3-9,12H,10-11,13H2,1-2H3,(H,26,27).
What are the key properties of 1-[1-methyl-3-[4-[3-(trifluoromethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-methyl-3-[4-[3-(trifluoromethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 414.43 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-[4-[3-(trifluoromethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121372870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).