6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

C21H18ClN3O4S — CID 139341569

IUPAC6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2ccc(Cl)cc2)n2cc[nH]c(=O)c12
InChIInChI=1S/C21H18ClN3O4S/c1-13-9-18(25-8-7-23-20(26)19(13)25)17-10-14(12-30(2,27)28)11-24-21(17)29-16-5-3-15(22)4-6-16/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyXBZHJARQFPMRAT-UHFFFAOYSA-N
MW443.91 g/mol
LogP3.99
Rot. Bonds5

About 6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 139341569) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is 6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID139341569
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC Name6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2ccc(Cl)cc2)n2cc[nH]c(=O)c12
InChIInChI=1S/C21H18ClN3O4S/c1-13-9-18(25-8-7-23-20(26)19(13)25)17-10-14(12-30(2,27)28)11-24-21(17)29-16-5-3-15(22)4-6-16/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyXBZHJARQFPMRAT-UHFFFAOYSA-N
XLogP3.99
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 139341569) is 6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one is Cc1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2ccc(Cl)cc2)n2cc[nH]c(=O)c12.
What is the InChIKey of 6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is XBZHJARQFPMRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c1-13-9-18(25-8-7-23-20(26)19(13)25)17-10-14(12-30(2,27)28)11-24-21(17)29-16-5-3-15(22)4-6-16/h3-11H,12H2,1-2H3,(H,23,26).
What are the key properties of 6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 443.91 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 139341569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).