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

C21H18F3N3O — CID 71533126

IUPAC1-[1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc(F)c3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C21H18F3N3O/c1-13(28)26-8-7-20-18(12-26)21(14-3-2-4-16(22)9-14)25-27(20)11-15-5-6-17(23)10-19(15)24/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyGLUNIIMFNYKGSO-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.92
Rot. Bonds3

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

1-[1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71533126) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 1-[1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71533126
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name1-[1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc(F)c3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C21H18F3N3O/c1-13(28)26-8-7-20-18(12-26)21(14-3-2-4-16(22)9-14)25-27(20)11-15-5-6-17(23)10-19(15)24/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyGLUNIIMFNYKGSO-UHFFFAOYSA-N
XLogP3.92
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71533126) is 1-[1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3cccc(F)c3)nn2Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is GLUNIIMFNYKGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c1-13(28)26-8-7-20-18(12-26)21(14-3-2-4-16(22)9-14)25-27(20)11-15-5-6-17(23)10-19(15)24/h2-6,9-10H,7-8,11-12H2,1H3.
What are the key properties of 1-[1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 385.39 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71533126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).