2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C22H19FN2O3S — CID 7553921

IUPAC2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3ccc(F)cc3)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C22H19FN2O3S/c1-27-17-8-4-15(5-9-17)19-13-20(21-3-2-12-28-21)25(24-19)22(26)14-29-18-10-6-16(23)7-11-18/h2-12,20H,13-14H2,1H3/t20-/m0/s1
InChIKeyZIPFQTFRGUNJEN-FQEVSTJZSA-N
MW410.47 g/mol
LogP4.90
Rot. Bonds6

About 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 7553921) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID7553921
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3ccc(F)cc3)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C22H19FN2O3S/c1-27-17-8-4-15(5-9-17)19-13-20(21-3-2-12-28-21)25(24-19)22(26)14-29-18-10-6-16(23)7-11-18/h2-12,20H,13-14H2,1H3/t20-/m0/s1
InChIKeyZIPFQTFRGUNJEN-FQEVSTJZSA-N
XLogP4.90
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 166181130
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 25363366
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 7865713
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 166182196
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7474437
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 8956691
[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 42975989
4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6949623
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 18203583
2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 25482521
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41214573
2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 9099787

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 7553921) is 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CSc3ccc(F)cc3)[C@H](c3ccco3)C2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is ZIPFQTFRGUNJEN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-27-17-8-4-15(5-9-17)19-13-20(21-3-2-12-28-21)25(24-19)22(26)14-29-18-10-6-16(23)7-11-18/h2-12,20H,13-14H2,1H3/t20-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 410.47 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 7553921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).