4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one

C13H16N6O — CID 123507324

IUPAC4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one
SMILES[H]/N=C(/Cc1cnn2c(NC3CC3)nc(C)nc12)C(C)=O
InChIInChI=1S/C13H16N6O/c1-7(20)11(14)5-9-6-15-19-12(9)16-8(2)17-13(19)18-10-3-4-10/h6,10,14H,3-5H2,1-2H3,(H,16,17,18)/b14-11-
InChIKeyGCRHLEHOEMYBAJ-KAMYIIQDSA-N
MW272.31 g/mol
LogP1.16
Rot. Bonds5

About 4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one

4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one (PubChem CID 123507324) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one.

Molecular Properties

Compound Name4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one
PubChem CID123507324
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one
SMILES[H]/N=C(/Cc1cnn2c(NC3CC3)nc(C)nc12)C(C)=O
InChIInChI=1S/C13H16N6O/c1-7(20)11(14)5-9-6-15-19-12(9)16-8(2)17-13(19)18-10-3-4-10/h6,10,14H,3-5H2,1-2H3,(H,16,17,18)/b14-11-
InChIKeyGCRHLEHOEMYBAJ-KAMYIIQDSA-N
XLogP1.16
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanamide
CID 9861266
3-[2-Methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid
CID 10014295
N',N'-dimethyl-N-[5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]pentyl]ethane-1,2-diamine
CID 10041646
8-(3-aminopropyl)-N,2-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 10242583
N-hydroxy-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]pentanamide
CID 10265557
N-hydroxy-3-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanamide
CID 10399844
8-[5-(diethylamino)pentyl]-N,2-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 11722590
8-(5-aminopentyl)-N,2-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 69866874
N-methyl-3-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanamide
CID 69867698
3-[4-(Methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid
CID 90801411
N-hydroxy-3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanamide
CID 90956787
N,N-diethyl-7-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]heptanamide
CID 91227014

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one?
The IUPAC name of 4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one (CID 123507324) is 4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one.
What is the SMILES notation for 4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one?
The canonical SMILES for 4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one is [H]/N=C(/Cc1cnn2c(NC3CC3)nc(C)nc12)C(C)=O.
What is the InChIKey of 4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one?
The InChIKey is GCRHLEHOEMYBAJ-KAMYIIQDSA-N. The full InChI is InChI=1S/C13H16N6O/c1-7(20)11(14)5-9-6-15-19-12(9)16-8(2)17-13(19)18-10-3-4-10/h6,10,14H,3-5H2,1-2H3,(H,16,17,18)/b14-11-.
What are the key properties of 4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one?
4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one has a molecular weight of 272.31 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one is sourced from PubChem (CID 123507324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).