1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one

C9H16N4O — CID 83618122

IUPAC1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)n1ncc(N)c1C
InChIInChI=1S/C9H16N4O/c1-7-8(10)6-12-13(7)9(14)4-3-5-11-2/h6,11H,3-5,10H2,1-2H3
InChIKeyWEHAQWXCUKDQPT-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.41
Rot. Bonds4

About 1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one

1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one (PubChem CID 83618122) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one
PubChem CID83618122
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)n1ncc(N)c1C
InChIInChI=1S/C9H16N4O/c1-7-8(10)6-12-13(7)9(14)4-3-5-11-2/h6,11H,3-5,10H2,1-2H3
InChIKeyWEHAQWXCUKDQPT-UHFFFAOYSA-N
XLogP0.41
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one?
The IUPAC name of 1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one (CID 83618122) is 1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one?
The canonical SMILES for 1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one is CNCCCC(=O)n1ncc(N)c1C.
What is the InChIKey of 1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one?
The InChIKey is WEHAQWXCUKDQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-7-8(10)6-12-13(7)9(14)4-3-5-11-2/h6,11H,3-5,10H2,1-2H3.
What are the key properties of 1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one?
1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one has a molecular weight of 196.25 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-methylpyrazol-1-yl)-4-(methylamino)butan-1-one is sourced from PubChem (CID 83618122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).