7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine

C16H16ClN3O — CID 6538785

IUPAC7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1ccc(-c2[nH]c3nccnc3c2CCCCl)cc1
InChIInChI=1S/C16H16ClN3O/c1-21-12-6-4-11(5-7-12)14-13(3-2-8-17)15-16(20-14)19-10-9-18-15/h4-7,9-10H,2-3,8H2,1H3,(H,19,20)
InChIKeyDGEBIHRCXYJULM-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.80
Rot. Bonds5

About 7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine

7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 6538785) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
PubChem CID6538785
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1ccc(-c2[nH]c3nccnc3c2CCCCl)cc1
InChIInChI=1S/C16H16ClN3O/c1-21-12-6-4-11(5-7-12)14-13(3-2-8-17)15-16(20-14)19-10-9-18-15/h4-7,9-10H,2-3,8H2,1H3,(H,19,20)
InChIKeyDGEBIHRCXYJULM-UHFFFAOYSA-N
XLogP3.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine (CID 6538785) is 7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine is COc1ccc(-c2[nH]c3nccnc3c2CCCCl)cc1.
What is the InChIKey of 7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is DGEBIHRCXYJULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-21-12-6-4-11(5-7-12)14-13(3-2-8-17)15-16(20-14)19-10-9-18-15/h4-7,9-10H,2-3,8H2,1H3,(H,19,20).
What are the key properties of 7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine?
7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 301.78 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 6538785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).