1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one

C13H14N2O2 — CID 3774278

IUPAC1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1cc(C)n(C(=O)C=Cc2ccc(C)o2)n1
InChIInChI=1S/C13H14N2O2/c1-9-8-10(2)15(14-9)13(16)7-6-12-5-4-11(3)17-12/h4-8H,1-3H3
InChIKeyFYSUNZZDHDGLHF-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.75
Rot. Bonds2

About 1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one

1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 3774278) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID3774278
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1cc(C)n(C(=O)C=Cc2ccc(C)o2)n1
InChIInChI=1S/C13H14N2O2/c1-9-8-10(2)15(14-9)13(16)7-6-12-5-4-11(3)17-12/h4-8H,1-3H3
InChIKeyFYSUNZZDHDGLHF-UHFFFAOYSA-N
XLogP2.75
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one (CID 3774278) is 1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1cc(C)n(C(=O)C=Cc2ccc(C)o2)n1.
What is the InChIKey of 1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is FYSUNZZDHDGLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-8-10(2)15(14-9)13(16)7-6-12-5-4-11(3)17-12/h4-8H,1-3H3.
What are the key properties of 1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 230.27 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpyrazol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 3774278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).