butane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine

C16H26ClN3 — CID 171838959

IUPACbutane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine
SMILESCCCC.CCCCCCn1ccc2ncc(Cl)nc21
InChIInChI=1S/C12H16ClN3.C4H10/c1-2-3-4-5-7-16-8-6-10-12(16)15-11(13)9-14-10;1-3-4-2/h6,8-9H,2-5,7H2,1H3;3-4H2,1-2H3
InChIKeyOKWBFTPIOLZKOS-UHFFFAOYSA-N
MW295.86 g/mol
LogP5.47
Rot. Bonds6

About butane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine

butane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine (PubChem CID 171838959) has the molecular formula C16H26ClN3 and a molecular weight of 295.86 g/mol. Its IUPAC name is butane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Namebutane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine
PubChem CID171838959
Molecular FormulaC16H26ClN3
Molecular Weight295.86 g/mol
Exact Mass295.18
IUPAC Namebutane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine
SMILESCCCC.CCCCCCn1ccc2ncc(Cl)nc21
InChIInChI=1S/C12H16ClN3.C4H10/c1-2-3-4-5-7-16-8-6-10-12(16)15-11(13)9-14-10;1-3-4-2/h6,8-9H,2-5,7H2,1H3;3-4H2,1-2H3
InChIKeyOKWBFTPIOLZKOS-UHFFFAOYSA-N
XLogP5.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.86
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butane;ethane;5-hexyl-N-(3-methoxy-1H-pyrazol-5-yl)pyrrolo[2,3-b]pyrazin-3-amine
CID 171838992
5-butyl-2-chloropyrrolo[3,2-d]pyrimidine
CID 123957394
4-chloro-1-hexyl-2-methylimidazole
CID 56634054
4-chloro-1,2-dihexylimidazole
CID 141131957
5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine
CID 171838933
3,5-diethylpyrrolo[2,3-b]pyrazine
CID 166103994
7-chloro-1-decylindole
CID 103474775
tert-butyl 3-chloropyrrolo[2,3-b]pyrazine-5-carboxylate
CID 164886175
2-chloro-5-propylpyrrolo[3,2-d]pyrimidine
CID 89256193
5-(chloromethyl)-1-decylimidazole
CID 18670803
3-methyl-5-propylpyrrolo[2,3-e][1,2,4]triazine
CID 58532251
6,18-di(tridecyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783644

Frequently Asked Questions

What is the IUPAC name of butane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine?
The IUPAC name of butane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine (CID 171838959) is butane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine.
What is the SMILES notation for butane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine?
The canonical SMILES for butane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine is CCCC.CCCCCCn1ccc2ncc(Cl)nc21.
What is the InChIKey of butane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine?
The InChIKey is OKWBFTPIOLZKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3.C4H10/c1-2-3-4-5-7-16-8-6-10-12(16)15-11(13)9-14-10;1-3-4-2/h6,8-9H,2-5,7H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine?
butane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine has a molecular weight of 295.86 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-chloro-5-hexylpyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 171838959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).