4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one

C12H21N3O — CID 116600015

IUPAC4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
SMILESCC(C)n1ccc(CC(=O)C(C)(C)CN)n1
InChIInChI=1S/C12H21N3O/c1-9(2)15-6-5-10(14-15)7-11(16)12(3,4)8-13/h5-6,9H,7-8,13H2,1-4H3
InChIKeyFXIPMEYKJWRKND-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.56
Rot. Bonds5

About 4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one

4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one (PubChem CID 116600015) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
PubChem CID116600015
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
SMILESCC(C)n1ccc(CC(=O)C(C)(C)CN)n1
InChIInChI=1S/C12H21N3O/c1-9(2)15-6-5-10(14-15)7-11(16)12(3,4)8-13/h5-6,9H,7-8,13H2,1-4H3
InChIKeyFXIPMEYKJWRKND-UHFFFAOYSA-N
XLogP1.56
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 116548395
3-ethyl-3-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one
CID 103447034
3-(ethylamino)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
CID 116566073
5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one
CID 64771535
2-N,2-dimethyl-2-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propane-1,2-diamine
CID 64773049
1-(1-aminocyclobutyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 116598430
diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate
CID 103972554
6-amino-1-(1-propan-2-ylpyrazol-3-yl)heptan-2-one
CID 116610103
3-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one
CID 116590478
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 116585161
2-amino-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid
CID 64772542
2-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine
CID 64772112

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
The IUPAC name of 4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one (CID 116600015) is 4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one.
What is the SMILES notation for 4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
The canonical SMILES for 4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one is CC(C)n1ccc(CC(=O)C(C)(C)CN)n1.
What is the InChIKey of 4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
The InChIKey is FXIPMEYKJWRKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(2)15-6-5-10(14-15)7-11(16)12(3,4)8-13/h5-6,9H,7-8,13H2,1-4H3.
What are the key properties of 4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one has a molecular weight of 223.32 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one is sourced from PubChem (CID 116600015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).