3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one

C17H27N3O3 — CID 75470233

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one
SMILESCc1n[nH]c(C)c1C(C)CC(=O)N1CCCC(C2OCCO2)C1
InChIInChI=1S/C17H27N3O3/c1-11(16-12(2)18-19-13(16)3)9-15(21)20-6-4-5-14(10-20)17-22-7-8-23-17/h11,14,17H,4-10H2,1-3H3,(H,18,19)
InChIKeyUTGHBWAFHACGQW-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.13
Rot. Bonds4

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 75470233) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one
PubChem CID75470233
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one
SMILESCc1n[nH]c(C)c1C(C)CC(=O)N1CCCC(C2OCCO2)C1
InChIInChI=1S/C17H27N3O3/c1-11(16-12(2)18-19-13(16)3)9-15(21)20-6-4-5-14(10-20)17-22-7-8-23-17/h11,14,17H,4-10H2,1-3H3,(H,18,19)
InChIKeyUTGHBWAFHACGQW-UHFFFAOYSA-N
XLogP2.13
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one (CID 75470233) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one is Cc1n[nH]c(C)c1C(C)CC(=O)N1CCCC(C2OCCO2)C1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one?
The InChIKey is UTGHBWAFHACGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11(16-12(2)18-19-13(16)3)9-15(21)20-6-4-5-14(10-20)17-22-7-8-23-17/h11,14,17H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 321.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 75470233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).