1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C9H14N2O — CID 793095

IUPAC1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCCC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C9H14N2O/c1-5-8(12)9-6(2)10-11(4)7(9)3/h5H2,1-4H3
InChIKeyXYCNZUWSRXFCSZ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.63
Rot. Bonds2

About 1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 793095) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID793095
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCCC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C9H14N2O/c1-5-8(12)9-6(2)10-11(4)7(9)3/h5H2,1-4H3
InChIKeyXYCNZUWSRXFCSZ-UHFFFAOYSA-N
XLogP1.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 793095) is 1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is CCC(=O)c1c(C)nn(C)c1C.
What is the InChIKey of 1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is XYCNZUWSRXFCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-5-8(12)9-6(2)10-11(4)7(9)3/h5H2,1-4H3.
What are the key properties of 1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 793095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).