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

C22H20F3N3O — CID 71533616

IUPAC1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1Cc2c(-c3ccc(F)cc3)nn(Cc3ccc(F)cc3F)c2CC1C
InChIInChI=1S/C22H20F3N3O/c1-13-9-21-19(12-27(13)14(2)29)22(15-3-6-17(23)7-4-15)26-28(21)11-16-5-8-18(24)10-20(16)25/h3-8,10,13H,9,11-12H2,1-2H3
InChIKeyMNRNRKQRNKDGGO-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.31
Rot. Bonds3

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

1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71533616) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71533616
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1Cc2c(-c3ccc(F)cc3)nn(Cc3ccc(F)cc3F)c2CC1C
InChIInChI=1S/C22H20F3N3O/c1-13-9-21-19(12-27(13)14(2)29)22(15-3-6-17(23)7-4-15)26-28(21)11-16-5-8-18(24)10-20(16)25/h3-8,10,13H,9,11-12H2,1-2H3
InChIKeyMNRNRKQRNKDGGO-UHFFFAOYSA-N
XLogP4.31
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.31
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-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71533616) is 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6-methyl-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-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1Cc2c(-c3ccc(F)cc3)nn(Cc3ccc(F)cc3F)c2CC1C.
What is the InChIKey of 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is MNRNRKQRNKDGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-13-9-21-19(12-27(13)14(2)29)22(15-3-6-17(23)7-4-15)26-28(21)11-16-5-8-18(24)10-20(16)25/h3-8,10,13H,9,11-12H2,1-2H3.
What are the key properties of 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 399.42 g/mol, XLogP of 4.31, 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-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71533616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).