acetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one

C10H19N3O2 — CID 158475996

IUPACacetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one
SMILESCC(N)=O.Cc1cc(=O)n(C(C)(C)C)[nH]1
InChIInChI=1S/C8H14N2O.C2H5NO/c1-6-5-7(11)10(9-6)8(2,3)4;1-2(3)4/h5,9H,1-4H3;1H3,(H2,3,4)
InChIKeyHGYAYRXXBVHBLR-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.73
Rot. Bonds

About acetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one

acetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one (PubChem CID 158475996) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is acetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Nameacetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one
PubChem CID158475996
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Nameacetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one
SMILESCC(N)=O.Cc1cc(=O)n(C(C)(C)C)[nH]1
InChIInChI=1S/C8H14N2O.C2H5NO/c1-6-5-7(11)10(9-6)8(2,3)4;1-2(3)4/h5,9H,1-4H3;1H3,(H2,3,4)
InChIKeyHGYAYRXXBVHBLR-UHFFFAOYSA-N
XLogP0.73
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one?
The IUPAC name of acetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one (CID 158475996) is acetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for acetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for acetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one is CC(N)=O.Cc1cc(=O)n(C(C)(C)C)[nH]1.
What is the InChIKey of acetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one?
The InChIKey is HGYAYRXXBVHBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O.C2H5NO/c1-6-5-7(11)10(9-6)8(2,3)4;1-2(3)4/h5,9H,1-4H3;1H3,(H2,3,4).
What are the key properties of acetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one?
acetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one has a molecular weight of 213.28 g/mol, XLogP of 0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;2-tert-butyl-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 158475996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).