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

C21H21FN4O — CID 121373227

IUPAC1-[3-[4-(3-fluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(F)c4)cc3)nn2C)C1
InChIInChI=1S/C21H21FN4O/c1-14(27)26-11-10-20-19(13-26)21(24-25(20)2)23-18-8-6-15(7-9-18)16-4-3-5-17(22)12-16/h3-9,12H,10-11,13H2,1-2H3,(H,23,24)
InChIKeyMFBWXBOFRXYMDI-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.87
Rot. Bonds3

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

1-[3-[4-(3-fluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373227) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-[3-[4-(3-fluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(3-fluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373227
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name1-[3-[4-(3-fluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(F)c4)cc3)nn2C)C1
InChIInChI=1S/C21H21FN4O/c1-14(27)26-11-10-20-19(13-26)21(24-25(20)2)23-18-8-6-15(7-9-18)16-4-3-5-17(22)12-16/h3-9,12H,10-11,13H2,1-2H3,(H,23,24)
InChIKeyMFBWXBOFRXYMDI-UHFFFAOYSA-N
XLogP3.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Fluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-3-pyrazolyl]urea
CID 2810695
1-(3-Phenylazanyl-1,4,6,7-Tetrahydropyrazolo[4,3-C]pyridin-5-Yl)ethanone
CID 95828281
1-[3-[[2-Fluoranyl-4-(1-Methylpyrazol-4-Yl)phenyl]amino]-1-[(3~{s})-Oxolan-3-Yl]-6,7-Dihydro-4~{h}-Pyrazolo[4,3-C]pyridin-5-Yl]ethanone
CID 121372887
AS1940477
CID 136173253
6-[2-(4-Fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylphenyl)pyridazin-3-one
CID 136226812
3-{3,5-Dimethyl-1-[6-(piperidin-1-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}-N-(4-ethylphenyl)propanamide
CID 20946905
6-[(6S)-2-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylphenyl)pyridazin-3-one
CID 136226813
N-[4-(5-amino-1-phenylpyrazol-3-yl)phenyl]acetamide
CID 2118092
N-(2-fluorophenyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
CID 2815489
1-(2,4-Difluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
CID 2810118
1-[4-(4-Fluorophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenyl-urea
CID 2810694
5-Anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one
CID 11988968

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-fluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[4-(3-fluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373227) is 1-[3-[4-(3-fluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(3-fluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[4-(3-fluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(F)c4)cc3)nn2C)C1.
What is the InChIKey of 1-[3-[4-(3-fluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is MFBWXBOFRXYMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-14(27)26-11-10-20-19(13-26)21(24-25(20)2)23-18-8-6-15(7-9-18)16-4-3-5-17(22)12-16/h3-9,12H,10-11,13H2,1-2H3,(H,23,24).
What are the key properties of 1-[3-[4-(3-fluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[4-(3-fluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 364.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-fluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).