2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone

C16H27N3O2 — CID 56745601

IUPAC2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESCCCCOCC(=O)N1CCC(c2[nH]ncc2CC)CC1
InChIInChI=1S/C16H27N3O2/c1-3-5-10-21-12-15(20)19-8-6-14(7-9-19)16-13(4-2)11-17-18-16/h11,14H,3-10,12H2,1-2H3,(H,17,18)
InChIKeyLOHGEXCUPJYGSI-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.49
Rot. Bonds7

About 2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone

2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 56745601) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
PubChem CID56745601
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESCCCCOCC(=O)N1CCC(c2[nH]ncc2CC)CC1
InChIInChI=1S/C16H27N3O2/c1-3-5-10-21-12-15(20)19-8-6-14(7-9-19)16-13(4-2)11-17-18-16/h11,14H,3-10,12H2,1-2H3,(H,17,18)
InChIKeyLOHGEXCUPJYGSI-UHFFFAOYSA-N
XLogP2.49
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone (CID 56745601) is 2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone is CCCCOCC(=O)N1CCC(c2[nH]ncc2CC)CC1.
What is the InChIKey of 2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is LOHGEXCUPJYGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-3-5-10-21-12-15(20)19-8-6-14(7-9-19)16-13(4-2)11-17-18-16/h11,14H,3-10,12H2,1-2H3,(H,17,18).
What are the key properties of 2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 293.41 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 56745601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).