2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone

C17H22N2O2 — CID 114975551

IUPAC2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)Cc2ccn(C(C)CC)n2)cc1
InChIInChI=1S/C17H22N2O2/c1-4-13(3)19-11-10-15(18-19)12-17(20)14-6-8-16(9-7-14)21-5-2/h6-11,13H,4-5,12H2,1-3H3
InChIKeyXCIHSTZFICEPGM-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.68
Rot. Bonds7

About 2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone

2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone (PubChem CID 114975551) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone
PubChem CID114975551
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)Cc2ccn(C(C)CC)n2)cc1
InChIInChI=1S/C17H22N2O2/c1-4-13(3)19-11-10-15(18-19)12-17(20)14-6-8-16(9-7-14)21-5-2/h6-11,13H,4-5,12H2,1-3H3
InChIKeyXCIHSTZFICEPGM-UHFFFAOYSA-N
XLogP3.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone
CID 103214153
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-methylphenyl)ethanone
CID 114975624
1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 64783155
1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116581979
2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone
CID 64783560
1-(4-ethoxyphenyl)-3-methylpentan-1-one
CID 13257676
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one
CID 116561039
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 105105447
1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one
CID 116707987
3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
CID 64801510

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone?
The IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone (CID 114975551) is 2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone is CCOc1ccc(C(=O)Cc2ccn(C(C)CC)n2)cc1.
What is the InChIKey of 2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone?
The InChIKey is XCIHSTZFICEPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-13(3)19-11-10-15(18-19)12-17(20)14-6-8-16(9-7-14)21-5-2/h6-11,13H,4-5,12H2,1-3H3.
What are the key properties of 2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone?
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone has a molecular weight of 286.38 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 114975551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).