1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone

C21H22FN3O2 — CID 74804665

IUPAC1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC3NNC(c4ccccc4F)C3C2)cc1
InChIInChI=1S/C21H22FN3O2/c1-13(26)14-6-8-15(9-7-14)21(27)25-11-10-19-17(12-25)20(24-23-19)16-4-2-3-5-18(16)22/h2-9,17,19-20,23-24H,10-12H2,1H3
InChIKeyCYRITGDFVHYCBP-UHFFFAOYSA-N
MW367.42 g/mol
LogP2.71
Rot. Bonds3

About 1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone

1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone (PubChem CID 74804665) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone
PubChem CID74804665
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC3NNC(c4ccccc4F)C3C2)cc1
InChIInChI=1S/C21H22FN3O2/c1-13(26)14-6-8-15(9-7-14)21(27)25-11-10-19-17(12-25)20(24-23-19)16-4-2-3-5-18(16)22/h2-9,17,19-20,23-24H,10-12H2,1H3
InChIKeyCYRITGDFVHYCBP-UHFFFAOYSA-N
XLogP2.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone
CID 74559067
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531
(4-fluorophenyl)-[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 75259205
[3-(2,3-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 74568102
1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone
CID 166872082
1-[4-[4-(2-tert-butylphenyl)piperidine-1-carbonyl]phenyl]ethanone
CID 159352766
(4-chlorophenyl)-[2-(2-fluorophenyl)morpholin-4-yl]methanone
CID 110326668
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
(4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone
CID 72717817
(1-methylindol-3-yl)-(3-phenyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 75258654
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
bis[4-(2-fluorophenyl)piperidin-1-yl]methanone
CID 174617068

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone (CID 74804665) is 1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone is CC(=O)c1ccc(C(=O)N2CCC3NNC(c4ccccc4F)C3C2)cc1.
What is the InChIKey of 1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone?
The InChIKey is CYRITGDFVHYCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-13(26)14-6-8-15(9-7-14)21(27)25-11-10-19-17(12-25)20(24-23-19)16-4-2-3-5-18(16)22/h2-9,17,19-20,23-24H,10-12H2,1H3.
What are the key properties of 1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone?
1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone has a molecular weight of 367.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone is sourced from PubChem (CID 74804665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).