1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone

C10H16N2O — CID 123550160

IUPAC1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(CC(C)(C)C)n1
InChIInChI=1S/C10H16N2O/c1-8(13)9-5-6-12(11-9)7-10(2,3)4/h5-6H,7H2,1-4H3
InChIKeyXVGQMAJAXXLSIK-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.13
Rot. Bonds2

About 1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone

1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone (PubChem CID 123550160) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone
PubChem CID123550160
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(CC(C)(C)C)n1
InChIInChI=1S/C10H16N2O/c1-8(13)9-5-6-12(11-9)7-10(2,3)4/h5-6H,7H2,1-4H3
InChIKeyXVGQMAJAXXLSIK-UHFFFAOYSA-N
XLogP2.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone
CID 131065836
4-(3-aminopyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one
CID 68845574
3-[3-(dimethylcarbamoyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanoic acid
CID 64781114
1-(2,2-dimethylpropyl)pyrazol-3-amine
CID 21060233
sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 140578642
2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one
CID 118673377
N-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethylidene]hydroxylamine
CID 170909502
(1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol
CID 129418491
1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone
CID 121478255
2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde
CID 123622398
1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid
CID 97178842
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-3-carboxylic acid
CID 112590103

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone (CID 123550160) is 1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone is CC(=O)c1ccn(CC(C)(C)C)n1.
What is the InChIKey of 1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone?
The InChIKey is XVGQMAJAXXLSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-8(13)9-5-6-12(11-9)7-10(2,3)4/h5-6H,7H2,1-4H3.
What are the key properties of 1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone?
1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone has a molecular weight of 180.25 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 123550160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).