3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one

C17H22N2O2 — CID 116751554

IUPAC3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one
SMILESCCC(C)n1ccc(CC(=O)C(OC)c2ccccc2)n1
InChIInChI=1S/C17H22N2O2/c1-4-13(2)19-11-10-15(18-19)12-16(20)17(21-3)14-8-6-5-7-9-14/h5-11,13,17H,4,12H2,1-3H3
InChIKeyDORGBQBXRLTIGZ-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.35
Rot. Bonds7

About 3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one

3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one (PubChem CID 116751554) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one.

Molecular Properties

Compound Name3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one
PubChem CID116751554
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one
SMILESCCC(C)n1ccc(CC(=O)C(OC)c2ccccc2)n1
InChIInChI=1S/C17H22N2O2/c1-4-13(2)19-11-10-15(18-19)12-16(20)17(21-3)14-8-6-5-7-9-14/h5-11,13,17H,4,12H2,1-3H3
InChIKeyDORGBQBXRLTIGZ-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559
1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one
CID 105105528
1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one
CID 116707987
1-(1-butan-2-ylpyrazol-3-yl)-3-methoxy-2-phenylpropan-2-ol
CID 103465724
3-(3-ethyl-1-methylpyrazol-5-yl)-1-methoxy-1-phenylpropan-2-one
CID 116751403
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one
CID 116597833
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
1-methoxy-4-methyl-1-phenylpentan-2-one
CID 86204563
1-(1-butan-2-ylpyrazol-3-yl)-3-(dimethylamino)propan-2-one
CID 79078118
1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
CID 64784588
2-(1-butan-2-ylpyrazol-3-yl)-N-methyl-1-phenylethanamine
CID 64777420

Frequently Asked Questions

What is the IUPAC name of 3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one?
The IUPAC name of 3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one (CID 116751554) is 3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one.
What is the SMILES notation for 3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one?
The canonical SMILES for 3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one is CCC(C)n1ccc(CC(=O)C(OC)c2ccccc2)n1.
What is the InChIKey of 3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one?
The InChIKey is DORGBQBXRLTIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-13(2)19-11-10-15(18-19)12-16(20)17(21-3)14-8-6-5-7-9-14/h5-11,13,17H,4,12H2,1-3H3.
What are the key properties of 3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one?
3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one has a molecular weight of 286.38 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one is sourced from PubChem (CID 116751554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).