1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone

C6H9N3O — CID 12058299

IUPAC1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone
SMILESCC(=O)c1c(N)n[nH]c1C
InChIInChI=1S/C6H9N3O/c1-3-5(4(2)10)6(7)9-8-3/h1-2H3,(H3,7,8,9)
InChIKeyXYPSOOKVMCUCIY-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.50
Rot. Bonds1

About 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone

1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone (PubChem CID 12058299) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone
PubChem CID12058299
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone
SMILESCC(=O)c1c(N)n[nH]c1C
InChIInChI=1S/C6H9N3O/c1-3-5(4(2)10)6(7)9-8-3/h1-2H3,(H3,7,8,9)
InChIKeyXYPSOOKVMCUCIY-UHFFFAOYSA-N
XLogP0.50
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone?
The IUPAC name of 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone (CID 12058299) is 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone?
The canonical SMILES for 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone is CC(=O)c1c(N)n[nH]c1C.
What is the InChIKey of 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone?
The InChIKey is XYPSOOKVMCUCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-3-5(4(2)10)6(7)9-8-3/h1-2H3,(H3,7,8,9).
What are the key properties of 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone?
1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone has a molecular weight of 139.16 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone is sourced from PubChem (CID 12058299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).