1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one

C14H24N2O2 — CID 105105528

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one
SMILESCCC(C)n1ccc(CC(=O)CCC(C)OC)n1
InChIInChI=1S/C14H24N2O2/c1-5-11(2)16-9-8-13(15-16)10-14(17)7-6-12(3)18-4/h8-9,11-12H,5-7,10H2,1-4H3
InChIKeyNYJXWXMQMCQVBC-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.78
Rot. Bonds8

About 1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one

1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one (PubChem CID 105105528) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one
PubChem CID105105528
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one
SMILESCCC(C)n1ccc(CC(=O)CCC(C)OC)n1
InChIInChI=1S/C14H24N2O2/c1-5-11(2)16-9-8-13(15-16)10-14(17)7-6-12(3)18-4/h8-9,11-12H,5-7,10H2,1-4H3
InChIKeyNYJXWXMQMCQVBC-UHFFFAOYSA-N
XLogP2.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one
CID 116561039
1-(1-butan-2-ylpyrazol-3-yl)-4-(propan-2-ylamino)butan-2-one
CID 116556354
1-(1-butan-2-ylpyrazol-3-yl)-3-(dimethylamino)propan-2-one
CID 79078118
5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one
CID 64771535
1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559
1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one
CID 64783913
1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one
CID 116549421
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
1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one
CID 105105474
4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one
CID 64783167
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one (CID 105105528) is 1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one is CCC(C)n1ccc(CC(=O)CCC(C)OC)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one?
The InChIKey is NYJXWXMQMCQVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-5-11(2)16-9-8-13(15-16)10-14(17)7-6-12(3)18-4/h8-9,11-12H,5-7,10H2,1-4H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one?
1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one has a molecular weight of 252.36 g/mol, XLogP of 2.78, 8 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)-5-methoxyhexan-2-one is sourced from PubChem (CID 105105528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).