methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate

C15H16N2O3 — CID 156788382

IUPACmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cccc(-n2nc(C)cc2C)c1
InChIInChI=1S/C15H16N2O3/c1-10-7-11(2)17(16-10)13-6-4-5-12(8-13)14(18)9-15(19)20-3/h4-8H,9H2,1-3H3
InChIKeyLEVZFKFSLBZYQC-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.23
Rot. Bonds4

About methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate

methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate (PubChem CID 156788382) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate
PubChem CID156788382
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Namemethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cccc(-n2nc(C)cc2C)c1
InChIInChI=1S/C15H16N2O3/c1-10-7-11(2)17(16-10)13-6-4-5-12(8-13)14(18)9-15(19)20-3/h4-8H,9H2,1-3H3
InChIKeyLEVZFKFSLBZYQC-UHFFFAOYSA-N
XLogP2.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate (CID 156788382) is methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate is COC(=O)CC(=O)c1cccc(-n2nc(C)cc2C)c1.
What is the InChIKey of methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate?
The InChIKey is LEVZFKFSLBZYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-7-11(2)17(16-10)13-6-4-5-12(8-13)14(18)9-15(19)20-3/h4-8H,9H2,1-3H3.
What are the key properties of methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate?
methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate has a molecular weight of 272.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 156788382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).