1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one

C13H20N2O2 — CID 58564861

IUPAC1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one
SMILESCCC1(C(O)C(=O)Cc2ccn(C)n2)CCC1
InChIInChI=1S/C13H20N2O2/c1-3-13(6-4-7-13)12(17)11(16)9-10-5-8-15(2)14-10/h5,8,12,17H,3-4,6-7,9H2,1-2H3
InChIKeyRSTJTEPUTJGMBE-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.47
Rot. Bonds5

About 1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one

1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one (PubChem CID 58564861) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one
PubChem CID58564861
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one
SMILESCCC1(C(O)C(=O)Cc2ccn(C)n2)CCC1
InChIInChI=1S/C13H20N2O2/c1-3-13(6-4-7-13)12(17)11(16)9-10-5-8-15(2)14-10/h5,8,12,17H,3-4,6-7,9H2,1-2H3
InChIKeyRSTJTEPUTJGMBE-UHFFFAOYSA-N
XLogP1.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one?
The IUPAC name of 1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one (CID 58564861) is 1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one?
The canonical SMILES for 1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one is CCC1(C(O)C(=O)Cc2ccn(C)n2)CCC1.
What is the InChIKey of 1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one?
The InChIKey is RSTJTEPUTJGMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-13(6-4-7-13)12(17)11(16)9-10-5-8-15(2)14-10/h5,8,12,17H,3-4,6-7,9H2,1-2H3.
What are the key properties of 1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one?
1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylcyclobutyl)-1-hydroxy-3-(1-methylpyrazol-3-yl)propan-2-one is sourced from PubChem (CID 58564861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).