1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one

C13H20N2O2 — CID 114965412

IUPAC1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one
SMILESCCn1cc(CC(=O)CCC2CCCO2)cn1
InChIInChI=1S/C13H20N2O2/c1-2-15-10-11(9-14-15)8-12(16)5-6-13-4-3-7-17-13/h9-10,13H,2-8H2,1H3
InChIKeyOORNNROQDTYCHK-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.97
Rot. Bonds6

About 1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one

1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one (PubChem CID 114965412) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one
PubChem CID114965412
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one
SMILESCCn1cc(CC(=O)CCC2CCCO2)cn1
InChIInChI=1S/C13H20N2O2/c1-2-15-10-11(9-14-15)8-12(16)5-6-13-4-3-7-17-13/h9-10,13H,2-8H2,1H3
InChIKeyOORNNROQDTYCHK-UHFFFAOYSA-N
XLogP1.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one
CID 114965269
1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114963451
1-(1-ethylpyrazol-4-yl)-4-piperidin-3-ylbutan-2-one
CID 116562397
1-(1-ethylpyrazol-4-yl)butan-2-one
CID 62126420
1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one
CID 114974166
1-(1-ethylpyrazol-4-yl)-3-(oxan-2-yl)propan-2-ol
CID 113391342
1-(cyclopropylamino)-3-(1-ethylpyrazol-4-yl)propan-2-one
CID 116555221
4-(oxolan-2-yl)-1-(1,3-thiazol-5-yl)butan-2-one
CID 115796077
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95323209
4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]pyrazole
CID 65165440
1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one
CID 62691716
1-[1-[3-(oxolan-2-yl)propyl]pyrazol-4-yl]propan-1-one
CID 65164995

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one (CID 114965412) is 1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one is CCn1cc(CC(=O)CCC2CCCO2)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one?
The InChIKey is OORNNROQDTYCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-15-10-11(9-14-15)8-12(16)5-6-13-4-3-7-17-13/h9-10,13H,2-8H2,1H3.
What are the key properties of 1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one?
1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one is sourced from PubChem (CID 114965412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).