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

C21H18ClF2N3O — CID 71533080

IUPAC1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C21H18ClF2N3O/c1-13(28)26-9-8-20-17(12-26)21(15-3-5-16(23)6-4-15)25-27(20)11-14-2-7-18(22)19(24)10-14/h2-7,10H,8-9,11-12H2,1H3
InChIKeyKDARJUDHVLNAKQ-UHFFFAOYSA-N
MW401.84 g/mol
LogP4.43
Rot. Bonds3

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

1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71533080) has the molecular formula C21H18ClF2N3O and a molecular weight of 401.84 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71533080
Molecular FormulaC21H18ClF2N3O
Molecular Weight401.84 g/mol
Exact Mass401.11
IUPAC Name1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C21H18ClF2N3O/c1-13(28)26-9-8-20-17(12-26)21(15-3-5-16(23)6-4-15)25-27(20)11-14-2-7-18(22)19(24)10-14/h2-7,10H,8-9,11-12H2,1H3
InChIKeyKDARJUDHVLNAKQ-UHFFFAOYSA-N
XLogP4.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645929
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645930
2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine
CID 42617981
1-[1-(3-{4-[Bis-(4-fluoro-phenyl)-methyl]-piperazin-1-yl}-2-hydroxy-propyl)-3-(4-chloro-phenyl)-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-5-yl]-ethanone
CID 10232786
2-(4-(4-chlorophenethyl)-1-ethyl-3-methyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
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3-(4-fluorophenyl)-5-methyl-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
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US11839663, Example 1
CID 156199314
1h-Pyrazolo[4,3-c]pyridine,3-(4-fluorophenyl)-4,5,6,7-tetrahydro-5-(1-methylethyl)-1-(phenylmethyl)-
CID 44385342
2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride
CID 44591631
3-(4-fluorophenyl)-5-methyl-1-(1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;hydrochloride
CID 45263098
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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71533080) is 1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2Cc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is KDARJUDHVLNAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O/c1-13(28)26-9-8-20-17(12-26)21(15-3-5-16(23)6-4-15)25-27(20)11-14-2-7-18(22)19(24)10-14/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 401.84 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71533080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).