1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one

C10H16BrN5O — CID 104601268

IUPAC1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one
SMILESCc1nn(C)c(CN2CCCN(N)C2=O)c1Br
InChIInChI=1S/C10H16BrN5O/c1-7-9(11)8(14(2)13-7)6-15-4-3-5-16(12)10(15)17/h3-6,12H2,1-2H3
InChIKeyJKTJLCXZVSIITG-UHFFFAOYSA-N
MW302.18 g/mol
LogP0.99
Rot. Bonds2

About 1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one

1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one (PubChem CID 104601268) has the molecular formula C10H16BrN5O and a molecular weight of 302.18 g/mol. Its IUPAC name is 1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one
PubChem CID104601268
Molecular FormulaC10H16BrN5O
Molecular Weight302.18 g/mol
Exact Mass301.05
IUPAC Name1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one
SMILESCc1nn(C)c(CN2CCCN(N)C2=O)c1Br
InChIInChI=1S/C10H16BrN5O/c1-7-9(11)8(14(2)13-7)6-15-4-3-5-16(12)10(15)17/h3-6,12H2,1-2H3
InChIKeyJKTJLCXZVSIITG-UHFFFAOYSA-N
XLogP0.99
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one?
The IUPAC name of 1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one (CID 104601268) is 1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one is Cc1nn(C)c(CN2CCCN(N)C2=O)c1Br.
What is the InChIKey of 1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one?
The InChIKey is JKTJLCXZVSIITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN5O/c1-7-9(11)8(14(2)13-7)6-15-4-3-5-16(12)10(15)17/h3-6,12H2,1-2H3.
What are the key properties of 1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one?
1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one has a molecular weight of 302.18 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one is sourced from PubChem (CID 104601268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).