1-(1-butan-2-ylpyrazol-3-yl)-3-(oxolan-2-yl)propan-2-one

C14H22N2O2 — CID 64783538

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-3-(oxolan-2-yl)propan-2-one
SMILESCCC(C)n1ccc(CC(=O)CC2CCCO2)n1
InChIInChI=1S/C14H22N2O2/c1-3-11(2)16-7-6-12(15-16)9-13(17)10-14-5-4-8-18-14/h6-7,11,14H,3-5,8-10H2,1-2H3
InChIKeyLURUEUDFNDOBPY-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.53
Rot. Bonds6

About 1-(1-butan-2-ylpyrazol-3-yl)-3-(oxolan-2-yl)propan-2-one

1-(1-butan-2-ylpyrazol-3-yl)-3-(oxolan-2-yl)propan-2-one (PubChem CID 64783538) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-3-(oxolan-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-3-(oxolan-2-yl)propan-2-one
PubChem CID64783538
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-3-(oxolan-2-yl)propan-2-one
SMILESCCC(C)n1ccc(CC(=O)CC2CCCO2)n1
InChIInChI=1S/C14H22N2O2/c1-3-11(2)16-7-6-12(15-16)9-13(17)10-14-5-4-8-18-14/h6-7,11,14H,3-5,8-10H2,1-2H3
InChIKeyLURUEUDFNDOBPY-UHFFFAOYSA-N
XLogP2.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-(oxolan-2-yl)propan-2-one?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-(oxolan-2-yl)propan-2-one (CID 64783538) is 1-(1-butan-2-ylpyrazol-3-yl)-3-(oxolan-2-yl)propan-2-one.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-3-(oxolan-2-yl)propan-2-one?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-3-(oxolan-2-yl)propan-2-one is CCC(C)n1ccc(CC(=O)CC2CCCO2)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-3-(oxolan-2-yl)propan-2-one?
The InChIKey is LURUEUDFNDOBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-11(2)16-7-6-12(15-16)9-13(17)10-14-5-4-8-18-14/h6-7,11,14H,3-5,8-10H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-3-(oxolan-2-yl)propan-2-one?
1-(1-butan-2-ylpyrazol-3-yl)-3-(oxolan-2-yl)propan-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.53, 6 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-(oxolan-2-yl)propan-2-one is sourced from PubChem (CID 64783538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).