1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

C19H16N6OS3 — CID 42106217

IUPAC1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCn1ncc2c(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)ncnc21
InChIInChI=1S/C19H16N6OS3/c1-24-18-12(9-22-24)19(21-11-20-18)29-10-17(26)25-14(16-5-3-7-28-16)8-13(23-25)15-4-2-6-27-15/h2-7,9,11,14H,8,10H2,1H3/t14-/m0/s1
InChIKeyBQMZTEOLUGWRFN-AWEZNQCLSA-N
MW440.58 g/mol
LogP3.96
Rot. Bonds5

About 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 42106217) has the molecular formula C19H16N6OS3 and a molecular weight of 440.58 g/mol. Its IUPAC name is 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID42106217
Molecular FormulaC19H16N6OS3
Molecular Weight440.58 g/mol
Exact Mass440.05
IUPAC Name1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCn1ncc2c(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)ncnc21
InChIInChI=1S/C19H16N6OS3/c1-24-18-12(9-22-24)19(21-11-20-18)29-10-17(26)25-14(16-5-3-7-28-16)8-13(23-25)15-4-2-6-27-15/h2-7,9,11,14H,8,10H2,1H3/t14-/m0/s1
InChIKeyBQMZTEOLUGWRFN-AWEZNQCLSA-N
XLogP3.96
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 42105828
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 8901805
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
N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 41099323
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
CID 41060629
1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
CID 41060633
4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135925526
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 55315361
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
CID 55536172
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41138354

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (CID 42106217) is 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is Cn1ncc2c(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)ncnc21.
What is the InChIKey of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is BQMZTEOLUGWRFN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16N6OS3/c1-24-18-12(9-22-24)19(21-11-20-18)29-10-17(26)25-14(16-5-3-7-28-16)8-13(23-25)15-4-2-6-27-15/h2-7,9,11,14H,8,10H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 440.58 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 42106217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).