6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

C21H20N8O — CID 170182723

IUPAC6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESC=C/C(=C\N)c1cn2ncc(C#N)c2c(-c2ccc(N3CCN(C=O)CC3)nc2)n1
InChIInChI=1S/C21H20N8O/c1-2-15(9-22)18-13-29-21(17(10-23)12-25-29)20(26-18)16-3-4-19(24-11-16)28-7-5-27(14-30)6-8-28/h2-4,9,11-14H,1,5-8,22H2/b15-9+
InChIKeyWADFUSNRAGZNGI-OQLLNIDSSA-N
MW400.45 g/mol
LogP1.43
Rot. Bonds5

About 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 170182723) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
PubChem CID170182723
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESC=C/C(=C\N)c1cn2ncc(C#N)c2c(-c2ccc(N3CCN(C=O)CC3)nc2)n1
InChIInChI=1S/C21H20N8O/c1-2-15(9-22)18-13-29-21(17(10-23)12-25-29)20(26-18)16-3-4-19(24-11-16)28-7-5-27(14-30)6-8-28/h2-4,9,11-14H,1,5-8,22H2/b15-9+
InChIKeyWADFUSNRAGZNGI-OQLLNIDSSA-N
XLogP1.43
TPSA116.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 174108958
6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 170182751
6-methyl-4-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 162725896
6-methyl-4-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 162725441
6-(1-methylpyrazol-4-yl)-4-[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 175803675
4-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 162725532
4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 135241914
4-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 135241951
4-[6-(3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-chloropyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 174117085
6-(1-methylpyrazol-4-yl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile;dihydrochloride
CID 135241456
6-(1-methylpyrazol-4-yl)-4-[6-(4-prop-1-enylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 175933963
4-[6-[4-[2-(dimethylamino)-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 146371993

Frequently Asked Questions

What is the IUPAC name of 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The IUPAC name of 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 170182723) is 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.
What is the SMILES notation for 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The canonical SMILES for 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is C=C/C(=C\N)c1cn2ncc(C#N)c2c(-c2ccc(N3CCN(C=O)CC3)nc2)n1.
What is the InChIKey of 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The InChIKey is WADFUSNRAGZNGI-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H20N8O/c1-2-15(9-22)18-13-29-21(17(10-23)12-25-29)20(26-18)16-3-4-19(24-11-16)28-7-5-27(14-30)6-8-28/h2-4,9,11-14H,1,5-8,22H2/b15-9+.
What are the key properties of 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?
6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 400.45 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 170182723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).