2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone

C17H22N2O — CID 102802701

IUPAC2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)cc1C(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H22N2O/c1-12-15(11-19(5)18-12)16(20)10-13-6-8-14(9-7-13)17(2,3)4/h6-9,11H,10H2,1-5H3
InChIKeySGVQZTDGQMZOFW-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.45
Rot. Bonds3

About 2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone

2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone (PubChem CID 102802701) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
PubChem CID102802701
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)cc1C(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H22N2O/c1-12-15(11-19(5)18-12)16(20)10-13-6-8-14(9-7-13)17(2,3)4/h6-9,11H,10H2,1-5H3
InChIKeySGVQZTDGQMZOFW-UHFFFAOYSA-N
XLogP3.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802703
1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 102802687
1-(1,3-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 102802676
1-(3-ethyl-1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 102811683
1-(1,3-dimethylpyrazol-4-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063008
1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone
CID 102802696
1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione
CID 102801723
2-(4-tert-butylphenyl)-1-(2-ethylphenyl)ethanone
CID 114967852
1-(1,3-dimethylpyrazol-4-yl)-3-(4-methoxyphenyl)propan-1-one
CID 102802775
4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid
CID 83091303
1-(1,3-dimethylpyrazol-4-yl)-2,2-difluoropropan-1-one
CID 130634206
N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone (CID 102802701) is 2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone is Cc1nn(C)cc1C(=O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone?
The InChIKey is SGVQZTDGQMZOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-12-15(11-19(5)18-12)16(20)10-13-6-8-14(9-7-13)17(2,3)4/h6-9,11H,10H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone?
2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone has a molecular weight of 270.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 102802701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).