2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one

C17H22N2O2 — CID 107330242

IUPAC2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one
SMILESCCOC(C(=O)c1ccnn1-c1ccccc1)C(C)(C)C
InChIInChI=1S/C17H22N2O2/c1-5-21-16(17(2,3)4)15(20)14-11-12-18-19(14)13-9-7-6-8-10-13/h6-12,16H,5H2,1-4H3
InChIKeyGUBPNTMPOYEELO-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.51
Rot. Bonds5

About 2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one

2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one (PubChem CID 107330242) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one.

Molecular Properties

Compound Name2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one
PubChem CID107330242
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one
SMILESCCOC(C(=O)c1ccnn1-c1ccccc1)C(C)(C)C
InChIInChI=1S/C17H22N2O2/c1-5-21-16(17(2,3)4)15(20)14-11-12-18-19(14)13-9-7-6-8-10-13/h6-12,16H,5H2,1-4H3
InChIKeyGUBPNTMPOYEELO-UHFFFAOYSA-N
XLogP3.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-2-methyl-1-(2-phenylpyrazol-3-yl)propan-1-one
CID 107330243
3-amino-2-methyl-1-(2-phenylpyrazol-3-yl)propan-1-one
CID 107331628
2-(ethylamino)-2-methyl-1-(2-phenylpyrazol-3-yl)propan-1-one
CID 107331632
2-(diethylamino)-2-methyl-1-(2-phenylpyrazol-3-yl)propan-1-one
CID 107330168
2-(tert-butylamino)-1-(2-phenylpyrazol-3-yl)ethanone
CID 107331688
5-amino-2-methyl-1-(2-phenylpyrazol-3-yl)pentan-1-one
CID 107331736
2-amino-2-phenyl-1-(2-phenylpyrazol-3-yl)ethanone
CID 107331594
2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one
CID 107331719
(3-ethyl-2-pyridinyl)-(2-phenylpyrazol-3-yl)methanone
CID 107330218
2-phenylpyrazole-3-carbothioamide
CID 83387115
2-phenyl-N-propylpyrazol-3-amine
CID 54170155
(2-methylsulfanylphenyl)-(2-phenylpyrazol-3-yl)methanone
CID 107331845

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one?
The IUPAC name of 2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one (CID 107330242) is 2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one.
What is the SMILES notation for 2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one?
The canonical SMILES for 2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one is CCOC(C(=O)c1ccnn1-c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one?
The InChIKey is GUBPNTMPOYEELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-5-21-16(17(2,3)4)15(20)14-11-12-18-19(14)13-9-7-6-8-10-13/h6-12,16H,5H2,1-4H3.
What are the key properties of 2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one?
2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one has a molecular weight of 286.37 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one is sourced from PubChem (CID 107330242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).