1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone

C20H15FN6OS3 — CID 41029912

IUPAC1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1cccc(F)c1)N1N=C(c2cccs2)C[C@@H]1c1cccs1
InChIInChI=1S/C20H15FN6OS3/c21-13-4-1-5-14(10-13)26-20(22-24-25-26)31-12-19(28)27-16(18-7-3-9-30-18)11-15(23-27)17-6-2-8-29-17/h1-10,16H,11-12H2/t16-/m1/s1
InChIKeyJIUQGDCYFJATEF-MRXNPFEDSA-N
MW470.58 g/mol
LogP4.39
Rot. Bonds6

About 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone

1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 41029912) has the molecular formula C20H15FN6OS3 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID41029912
Molecular FormulaC20H15FN6OS3
Molecular Weight470.58 g/mol
Exact Mass470.05
IUPAC Name1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1cccc(F)c1)N1N=C(c2cccs2)C[C@@H]1c1cccs1
InChIInChI=1S/C20H15FN6OS3/c21-13-4-1-5-14(10-13)26-20(22-24-25-26)31-12-19(28)27-16(18-7-3-9-30-18)11-15(23-27)17-6-2-8-29-17/h1-10,16H,11-12H2/t16-/m1/s1
InChIKeyJIUQGDCYFJATEF-MRXNPFEDSA-N
XLogP4.39
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 40891614
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 43027283
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 8901805
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41138354
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40791910
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41022581
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxyphenyl)sulfanylethanone
CID 55837279
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41183161
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16511360
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16620227
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone (CID 41029912) is 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1cccc(F)c1)N1N=C(c2cccs2)C[C@@H]1c1cccs1.
What is the InChIKey of 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is JIUQGDCYFJATEF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H15FN6OS3/c21-13-4-1-5-14(10-13)26-20(22-24-25-26)31-12-19(28)27-16(18-7-3-9-30-18)11-15(23-27)17-6-2-8-29-17/h1-10,16H,11-12H2/t16-/m1/s1.
What are the key properties of 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 470.58 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 41029912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).