1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one

C9H16N4O — CID 83618185

IUPAC1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one
SMILESCNC(C)(C)CC(=O)n1ccc(N)n1
InChIInChI=1S/C9H16N4O/c1-9(2,11-3)6-8(14)13-5-4-7(10)12-13/h4-5,11H,6H2,1-3H3,(H2,10,12)
InChIKeyBHUIOSPJWACTLS-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.49
Rot. Bonds3

About 1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one

1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one (PubChem CID 83618185) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one
PubChem CID83618185
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one
SMILESCNC(C)(C)CC(=O)n1ccc(N)n1
InChIInChI=1S/C9H16N4O/c1-9(2,11-3)6-8(14)13-5-4-7(10)12-13/h4-5,11H,6H2,1-3H3,(H2,10,12)
InChIKeyBHUIOSPJWACTLS-UHFFFAOYSA-N
XLogP0.49
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one?
The IUPAC name of 1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one (CID 83618185) is 1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one.
What is the SMILES notation for 1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one?
The canonical SMILES for 1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one is CNC(C)(C)CC(=O)n1ccc(N)n1.
What is the InChIKey of 1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one?
The InChIKey is BHUIOSPJWACTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-9(2,11-3)6-8(14)13-5-4-7(10)12-13/h4-5,11H,6H2,1-3H3,(H2,10,12).
What are the key properties of 1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one?
1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one has a molecular weight of 196.25 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one is sourced from PubChem (CID 83618185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).