2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one

C17H22N2O — CID 43161930

IUPAC2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one
SMILESCCCCC(CC)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H22N2O/c1-3-5-9-14(4-2)17(20)15-12-18-19(13-15)16-10-7-6-8-11-16/h6-8,10-14H,3-5,9H2,1-2H3
InChIKeyFQUWSWXDVGICQB-UHFFFAOYSA-N
MW270.38 g/mol
LogP4.27
Rot. Bonds7

About 2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one

2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one (PubChem CID 43161930) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one
PubChem CID43161930
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one
SMILESCCCCC(CC)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H22N2O/c1-3-5-9-14(4-2)17(20)15-12-18-19(13-15)16-10-7-6-8-11-16/h6-8,10-14H,3-5,9H2,1-2H3
InChIKeyFQUWSWXDVGICQB-UHFFFAOYSA-N
XLogP4.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid
CID 65219117
1-(1-phenylpyrazol-4-yl)heptan-1-one
CID 114752131
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 43144160
3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 79786650
2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 14590777
N-(2-aminopentyl)-1-phenylpyrazole-4-carboxamide
CID 115737771
N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 114294313
(2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid
CID 120615170
N-[2-(2-hydroxyethyl)pentyl]-1-phenylpyrazole-4-carboxamide
CID 111662226
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
1-(4-butylphenyl)pyrazole-4-carboxylic acid
CID 82365506

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one?
The IUPAC name of 2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one (CID 43161930) is 2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one.
What is the SMILES notation for 2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one?
The canonical SMILES for 2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one is CCCCC(CC)C(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one?
The InChIKey is FQUWSWXDVGICQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-3-5-9-14(4-2)17(20)15-12-18-19(13-15)16-10-7-6-8-11-16/h6-8,10-14H,3-5,9H2,1-2H3.
What are the key properties of 2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one?
2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one has a molecular weight of 270.38 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one is sourced from PubChem (CID 43161930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).