N-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine

C17H21N5 — CID 13251328

IUPACN-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine
SMILESCCCCCCNc1cnc2c(cnn2-c2ccccc2)n1
InChIInChI=1S/C17H21N5/c1-2-3-4-8-11-18-16-13-19-17-15(21-16)12-20-22(17)14-9-6-5-7-10-14/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,18,21)
InChIKeyVFCHFMJAYYRJIY-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.81
Rot. Bonds7

About N-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine

N-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine (PubChem CID 13251328) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is N-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine.

Molecular Properties

Compound NameN-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine
PubChem CID13251328
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC NameN-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine
SMILESCCCCCCNc1cnc2c(cnn2-c2ccccc2)n1
InChIInChI=1S/C17H21N5/c1-2-3-4-8-11-18-16-13-19-17-15(21-16)12-20-22(17)14-9-6-5-7-10-14/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,18,21)
InChIKeyVFCHFMJAYYRJIY-UHFFFAOYSA-N
XLogP3.81
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine?
The IUPAC name of N-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine (CID 13251328) is N-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine.
What is the SMILES notation for N-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine?
The canonical SMILES for N-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine is CCCCCCNc1cnc2c(cnn2-c2ccccc2)n1.
What is the InChIKey of N-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine?
The InChIKey is VFCHFMJAYYRJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-2-3-4-8-11-18-16-13-19-17-15(21-16)12-20-22(17)14-9-6-5-7-10-14/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,18,21).
What are the key properties of N-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine?
N-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine has a molecular weight of 295.39 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-phenylpyrazolo[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 13251328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).