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

C9H15N3O — CID 68877243

IUPAC1-(3-amino-4-tert-butyl-1H-pyrazol-5-yl)ethanone
SMILESCC(=O)c1[nH]nc(N)c1C(C)(C)C
InChIInChI=1S/C9H15N3O/c1-5(13)7-6(9(2,3)4)8(10)12-11-7/h1-4H3,(H3,10,11,12)
InChIKeyQMCGBGDGHBITHM-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.49
Rot. Bonds1

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

1-(3-amino-4-tert-butyl-1H-pyrazol-5-yl)ethanone (PubChem CID 68877243) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-(3-amino-4-tert-butyl-1H-pyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-amino-4-tert-butyl-1H-pyrazol-5-yl)ethanone
PubChem CID68877243
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-(3-amino-4-tert-butyl-1H-pyrazol-5-yl)ethanone
SMILESCC(=O)c1[nH]nc(N)c1C(C)(C)C
InChIInChI=1S/C9H15N3O/c1-5(13)7-6(9(2,3)4)8(10)12-11-7/h1-4H3,(H3,10,11,12)
InChIKeyQMCGBGDGHBITHM-UHFFFAOYSA-N
XLogP1.49
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-tert-butyl-1H-pyrazol-5-yl)ethanone?
The IUPAC name of 1-(3-amino-4-tert-butyl-1H-pyrazol-5-yl)ethanone (CID 68877243) is 1-(3-amino-4-tert-butyl-1H-pyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-amino-4-tert-butyl-1H-pyrazol-5-yl)ethanone?
The canonical SMILES for 1-(3-amino-4-tert-butyl-1H-pyrazol-5-yl)ethanone is CC(=O)c1[nH]nc(N)c1C(C)(C)C.
What is the InChIKey of 1-(3-amino-4-tert-butyl-1H-pyrazol-5-yl)ethanone?
The InChIKey is QMCGBGDGHBITHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-5(13)7-6(9(2,3)4)8(10)12-11-7/h1-4H3,(H3,10,11,12).
What are the key properties of 1-(3-amino-4-tert-butyl-1H-pyrazol-5-yl)ethanone?
1-(3-amino-4-tert-butyl-1H-pyrazol-5-yl)ethanone has a molecular weight of 181.24 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-tert-butyl-1H-pyrazol-5-yl)ethanone is sourced from PubChem (CID 68877243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).