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

C21H20F2N4O — CID 121372871

IUPAC1-[3-[4-(3,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cc(F)cc(F)c4)cc3)nn2C)C1
InChIInChI=1S/C21H20F2N4O/c1-13(28)27-8-7-20-19(12-27)21(25-26(20)2)24-18-5-3-14(4-6-18)15-9-16(22)11-17(23)10-15/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,25)
InChIKeyDIBRXRVMEOFHEB-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.01
Rot. Bonds3

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

1-[3-[4-(3,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121372871) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-[3-[4-(3,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(3,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121372871
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name1-[3-[4-(3,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cc(F)cc(F)c4)cc3)nn2C)C1
InChIInChI=1S/C21H20F2N4O/c1-13(28)27-8-7-20-19(12-27)21(25-26(20)2)24-18-5-3-14(4-6-18)15-9-16(22)11-17(23)10-15/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,25)
InChIKeyDIBRXRVMEOFHEB-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[4-(3,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121372871) is 1-[3-[4-(3,5-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-(3,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[4-(3,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cc(F)cc(F)c4)cc3)nn2C)C1.
What is the InChIKey of 1-[3-[4-(3,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is DIBRXRVMEOFHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c1-13(28)27-8-7-20-19(12-27)21(25-26(20)2)24-18-5-3-14(4-6-18)15-9-16(22)11-17(23)10-15/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,25).
What are the key properties of 1-[3-[4-(3,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[4-(3,5-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-(3,5-difluorophenyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121372871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).