[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate

C19H13ClN4O3 — CID 3319752

IUPAC[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)c1
InChIInChI=1S/C19H13ClN4O3/c1-11-3-2-4-12(9-11)19(26)27-18-16-15(21-7-8-22-16)17(25)24(18)14-6-5-13(20)10-23-14/h2-10,18H,1H3
InChIKeyZTYKDYBUMOQXPB-UHFFFAOYSA-N
MW380.79 g/mol
LogP3.35
Rot. Bonds3

About [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate

[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate (PubChem CID 3319752) has the molecular formula C19H13ClN4O3 and a molecular weight of 380.79 g/mol. Its IUPAC name is [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate
PubChem CID3319752
Molecular FormulaC19H13ClN4O3
Molecular Weight380.79 g/mol
Exact Mass380.07
IUPAC Name[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)c1
InChIInChI=1S/C19H13ClN4O3/c1-11-3-2-4-12(9-11)19(26)27-18-16-15(21-7-8-22-16)17(25)24(18)14-6-5-13(20)10-23-14/h2-10,18H,1H3
InChIKeyZTYKDYBUMOQXPB-UHFFFAOYSA-N
XLogP3.35
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate?
The IUPAC name of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate (CID 3319752) is [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate.
What is the SMILES notation for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate?
The canonical SMILES for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate is Cc1cccc(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)c1.
What is the InChIKey of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate?
The InChIKey is ZTYKDYBUMOQXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3/c1-11-3-2-4-12(9-11)19(26)27-18-16-15(21-7-8-22-16)17(25)24(18)14-6-5-13(20)10-23-14/h2-10,18H,1H3.
What are the key properties of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate?
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate has a molecular weight of 380.79 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-methylbenzoate is sourced from PubChem (CID 3319752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).