1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione

C15H16N2O2 — CID 103119486

IUPAC1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione
SMILESCc1cc(C)cc(C(=O)CC(=O)c2ccn(C)n2)c1
InChIInChI=1S/C15H16N2O2/c1-10-6-11(2)8-12(7-10)14(18)9-15(19)13-4-5-17(3)16-13/h4-8H,9H2,1-3H3
InChIKeyZZBZTTFFCSCZPW-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.49
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione

1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione (PubChem CID 103119486) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione
PubChem CID103119486
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione
SMILESCc1cc(C)cc(C(=O)CC(=O)c2ccn(C)n2)c1
InChIInChI=1S/C15H16N2O2/c1-10-6-11(2)8-12(7-10)14(18)9-15(19)13-4-5-17(3)16-13/h4-8H,9H2,1-3H3
InChIKeyZZBZTTFFCSCZPW-UHFFFAOYSA-N
XLogP2.49
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione (CID 103119486) is 1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione is Cc1cc(C)cc(C(=O)CC(=O)c2ccn(C)n2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione?
The InChIKey is ZZBZTTFFCSCZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-10-6-11(2)8-12(7-10)14(18)9-15(19)13-4-5-17(3)16-13/h4-8H,9H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione?
1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione has a molecular weight of 256.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione is sourced from PubChem (CID 103119486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).