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

C21H20F2N4O — CID 121372859

IUPAC1-[3-[4-(2,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cc(F)ccc4F)cc3)nn2C)C1
InChIInChI=1S/C21H20F2N4O/c1-13(28)27-10-9-20-18(12-27)21(25-26(20)2)24-16-6-3-14(4-7-16)17-11-15(22)5-8-19(17)23/h3-8,11H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyQIUPBVSHQMFACO-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.01
Rot. Bonds3

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

1-[3-[4-(2,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121372859) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-[3-[4-(2,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(2,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121372859
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name1-[3-[4-(2,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cc(F)ccc4F)cc3)nn2C)C1
InChIInChI=1S/C21H20F2N4O/c1-13(28)27-10-9-20-18(12-27)21(25-26(20)2)24-16-6-3-14(4-7-16)17-11-15(22)5-8-19(17)23/h3-8,11H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyQIUPBVSHQMFACO-UHFFFAOYSA-N
XLogP4.01
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.01
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
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
N-[4-(5-amino-1-phenylpyrazol-3-yl)phenyl]acetamide
CID 2118092
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
N-(3-tert-Butyl-1-methyl-5-pyrazolyl)-N'-(4-(4-acetaminophenyl)methylphenyl)urea
CID 44286313
N-(3-tert-butyl-1-methyl-5-pyrazolyl)-N'-(4-(4-aminophenyl)methylphenyl)urea
CID 44286314
1-(2-Benzyl-5-methylpyrazol-3-yl)-3-(3,4-difluorophenyl)urea
CID 48750778
1-(3-(m-tolylamino)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone
CID 121365342

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[4-(2,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121372859) is 1-[3-[4-(2,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(2,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[4-(2,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cc(F)ccc4F)cc3)nn2C)C1.
What is the InChIKey of 1-[3-[4-(2,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is QIUPBVSHQMFACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c1-13(28)27-10-9-20-18(12-27)21(25-26(20)2)24-16-6-3-14(4-7-16)17-11-15(22)5-8-19(17)23/h3-8,11H,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of 1-[3-[4-(2,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[4-(2,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 382.41 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121372859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).