1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione

C12H13N5O2 — CID 162529700

IUPAC1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2cccc(N)c21
InChIInChI=1S/C12H13N5O2/c1-16-10-7(3-2-4-8(10)13)11(15-16)17-6-5-9(18)14-12(17)19/h2-4H,5-6,13H2,1H3,(H,14,18,19)
InChIKeyXAGXGPHFKRSBII-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.60
Rot. Bonds1

About 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione

1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione (PubChem CID 162529700) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione
PubChem CID162529700
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2cccc(N)c21
InChIInChI=1S/C12H13N5O2/c1-16-10-7(3-2-4-8(10)13)11(15-16)17-6-5-9(18)14-12(17)19/h2-4H,5-6,13H2,1H3,(H,14,18,19)
InChIKeyXAGXGPHFKRSBII-UHFFFAOYSA-N
XLogP0.60
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-methyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372897
1-[1-benzyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372898
1-[1-ethyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373206
1-[3-(3-methylanilino)-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 134157699
N~1~-(4-methylbenzyl)-2-[5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]acetamide
CID 16024563
1-(1-Methylindazol-3-yl)-1,3-diazinane-2,4-dione
CID 153623240
1-(6-amino-1-methyl-1H-indazol-3-yl)-1,3-diazinane-2,4-dione
CID 169265560
1-(1H-indazol-3-yl)-1,3-diazinane-2,4-dione
CID 170639076
US9763922, Example 200
CID 121372878
US9763922, Example 194
CID 121372886
US9763922, Example 190
CID 121372895
US9763922, Example 205
CID 121373190

Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione (CID 162529700) is 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2cccc(N)c21.
What is the InChIKey of 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?
The InChIKey is XAGXGPHFKRSBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-16-10-7(3-2-4-8(10)13)11(15-16)17-6-5-9(18)14-12(17)19/h2-4H,5-6,13H2,1H3,(H,14,18,19).
What are the key properties of 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?
1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione has a molecular weight of 259.27 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 162529700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).