1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one

C15H26N2O2 — CID 116707987

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one
SMILESCCCC(OCC)C(=O)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C15H26N2O2/c1-5-8-15(19-7-3)14(18)11-13-9-10-17(16-13)12(4)6-2/h9-10,12,15H,5-8,11H2,1-4H3
InChIKeyKOINFQQTWLGVAX-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.17
Rot. Bonds9

About 1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one

1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one (PubChem CID 116707987) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one
PubChem CID116707987
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one
SMILESCCCC(OCC)C(=O)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C15H26N2O2/c1-5-8-15(19-7-3)14(18)11-13-9-10-17(16-13)12(4)6-2/h9-10,12,15H,5-8,11H2,1-4H3
InChIKeyKOINFQQTWLGVAX-UHFFFAOYSA-N
XLogP3.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.17
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
3-ethoxy-1-(1-methylpyrazol-3-yl)pentan-2-one
CID 116707579
3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one
CID 116751554
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
3-ethoxy-1-pyridin-2-ylhexan-2-one
CID 116707835
3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one
CID 116597833
1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one
CID 105105528
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone
CID 114975551
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
3-ethoxy-1-pyridin-4-ylhexan-2-one
CID 116707737

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one (CID 116707987) is 1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one is CCCC(OCC)C(=O)Cc1ccn(C(C)CC)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one?
The InChIKey is KOINFQQTWLGVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-5-8-15(19-7-3)14(18)11-13-9-10-17(16-13)12(4)6-2/h9-10,12,15H,5-8,11H2,1-4H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one?
1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one has a molecular weight of 266.38 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one is sourced from PubChem (CID 116707987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).