2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one

C12H18N2O2 — CID 118673445

IUPAC2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one
SMILESCC(C)C(=O)c1ccnn1C1CCOCC1
InChIInChI=1S/C12H18N2O2/c1-9(2)12(15)11-3-6-13-14(11)10-4-7-16-8-5-10/h3,6,9-10H,4-5,7-8H2,1-2H3
InChIKeyFTHFMIAYPPHIEJ-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.07
Rot. Bonds3

About 2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one

2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one (PubChem CID 118673445) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one
PubChem CID118673445
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one
SMILESCC(C)C(=O)c1ccnn1C1CCOCC1
InChIInChI=1S/C12H18N2O2/c1-9(2)12(15)11-3-6-13-14(11)10-4-7-16-8-5-10/h3,6,9-10H,4-5,7-8H2,1-2H3
InChIKeyFTHFMIAYPPHIEJ-UHFFFAOYSA-N
XLogP2.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one (CID 118673445) is 2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one is CC(C)C(=O)c1ccnn1C1CCOCC1.
What is the InChIKey of 2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one?
The InChIKey is FTHFMIAYPPHIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(2)12(15)11-3-6-13-14(11)10-4-7-16-8-5-10/h3,6,9-10H,4-5,7-8H2,1-2H3.
What are the key properties of 2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one?
2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one has a molecular weight of 222.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one is sourced from PubChem (CID 118673445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).