3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

C20H15N5O2S2 — CID 41259034

IUPAC3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESO=C(Cn1nnc2ccccc2c1=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1
InChIInChI=1S/C20H15N5O2S2/c26-19(12-24-20(27)13-5-1-2-6-14(13)21-23-24)25-16(18-8-4-10-29-18)11-15(22-25)17-7-3-9-28-17/h1-10,16H,11-12H2/t16-/m1/s1
InChIKeySSIKUVJNNAVJDA-MRXNPFEDSA-N
MW421.51 g/mol
LogP3.29
Rot. Bonds4

About 3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (PubChem CID 41259034) has the molecular formula C20H15N5O2S2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
PubChem CID41259034
Molecular FormulaC20H15N5O2S2
Molecular Weight421.51 g/mol
Exact Mass421.07
IUPAC Name3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESO=C(Cn1nnc2ccccc2c1=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1
InChIInChI=1S/C20H15N5O2S2/c26-19(12-24-20(27)13-5-1-2-6-14(13)21-23-24)25-16(18-8-4-10-29-18)11-15(22-25)17-7-3-9-28-17/h1-10,16H,11-12H2/t16-/m1/s1
InChIKeySSIKUVJNNAVJDA-MRXNPFEDSA-N
XLogP3.29
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 16537768
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956
1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 40881867
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 51171887
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxyphenyl)sulfanylethanone
CID 55837279
3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41117291
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 41217656
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 16524127
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 8901805
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 42984029
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 40891614

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (CID 41259034) is 3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is O=C(Cn1nnc2ccccc2c1=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1.
What is the InChIKey of 3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is SSIKUVJNNAVJDA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H15N5O2S2/c26-19(12-24-20(27)13-5-1-2-6-14(13)21-23-24)25-16(18-8-4-10-29-18)11-15(22-25)17-7-3-9-28-17/h1-10,16H,11-12H2/t16-/m1/s1.
What are the key properties of 3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 421.51 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 41259034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).