3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen

C20H22N4O3S — CID 157232016

IUPAC3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen
SMILESCc1noc(C)c1-c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12.[H][H]
InChIInChI=1S/C20H20N4O3S.H2/c1-11(2)28(25,26)15-7-5-14(6-8-15)17-10-22-20-19(23-17)16(9-21-20)18-12(3)24-27-13(18)4;/h5-11H,1-4H3,(H,21,22);1H
InChIKeyAUFFAEBEUKOBKD-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.32
Rot. Bonds4

About 3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen

3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen (PubChem CID 157232016) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen
PubChem CID157232016
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen
SMILESCc1noc(C)c1-c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12.[H][H]
InChIInChI=1S/C20H20N4O3S.H2/c1-11(2)28(25,26)15-7-5-14(6-8-15)17-10-22-20-19(23-17)16(9-21-20)18-12(3)24-27-13(18)4;/h5-11H,1-4H3,(H,21,22);1H
InChIKeyAUFFAEBEUKOBKD-UHFFFAOYSA-N
XLogP4.32
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Bet-IN-19
CID 121375819
3-(5-Phenyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
CID 155546044
(2S)-1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596347
(2S)-1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596432
4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90448946
4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90448947
4-[[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide
CID 90425675
3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoxazole
CID 90425784
4-[1-(Benzenesulfonyl)-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b] pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628257
4-[3-(benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628384
4-[1-Cyclopentyl-sulfonyl-3-(2-cyclopropylpyrimidin-5-yl)pyrrolo[3,2-b] pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628509
US9725449, Example 144
CID 122686489

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen?
The IUPAC name of 3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen (CID 157232016) is 3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen.
What is the SMILES notation for 3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen?
The canonical SMILES for 3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen is Cc1noc(C)c1-c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12.[H][H].
What is the InChIKey of 3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen?
The InChIKey is AUFFAEBEUKOBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S.H2/c1-11(2)28(25,26)15-7-5-14(6-8-15)17-10-22-20-19(23-17)16(9-21-20)18-12(3)24-27-13(18)4;/h5-11H,1-4H3,(H,21,22);1H.
What are the key properties of 3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen?
3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen has a molecular weight of 398.49 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;molecular hydrogen is sourced from PubChem (CID 157232016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).