1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone

C20H22FN3OS — CID 74559067

IUPAC1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCC2NNC(c3ccccc3F)C2C1
InChIInChI=1S/C20H22FN3OS/c21-17-9-5-4-8-15(17)20-16-12-24(11-10-18(16)22-23-20)19(25)13-26-14-6-2-1-3-7-14/h1-9,16,18,20,22-23H,10-13H2
InChIKeyNAWNFWRMJOWFEE-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.98
Rot. Bonds4

About 1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone

1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone (PubChem CID 74559067) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone
PubChem CID74559067
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCC2NNC(c3ccccc3F)C2C1
InChIInChI=1S/C20H22FN3OS/c21-17-9-5-4-8-15(17)20-16-12-24(11-10-18(16)22-23-20)19(25)13-26-14-6-2-1-3-7-14/h1-9,16,18,20,22-23H,10-13H2
InChIKeyNAWNFWRMJOWFEE-UHFFFAOYSA-N
XLogP2.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone
CID 74804665
1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone
CID 75258722
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one
CID 85481773
1-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone
CID 53034648
1-[3-(1,2-oxazol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenoxypropan-1-one
CID 85481386
[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
morpholin-4-yl-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 85481208
1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone
CID 74503085
1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-3-pyridin-2-ylpropan-1-one
CID 75259178
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone
CID 106671220
4-[4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid
CID 94701076

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone (CID 74559067) is 1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone is O=C(CSc1ccccc1)N1CCC2NNC(c3ccccc3F)C2C1.
What is the InChIKey of 1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone?
The InChIKey is NAWNFWRMJOWFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS/c21-17-9-5-4-8-15(17)20-16-12-24(11-10-18(16)22-23-20)19(25)13-26-14-6-2-1-3-7-14/h1-9,16,18,20,22-23H,10-13H2.
What are the key properties of 1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone?
1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone has a molecular weight of 371.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 74559067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).