1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione

C18H22N2O3 — CID 11174478

IUPAC1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione
SMILESCCCc1cc(C(=O)CC(=O)c2cc(C)cc(C)c2O)n(C)n1
InChIInChI=1S/C18H22N2O3/c1-5-6-13-9-15(20(4)19-13)17(22)10-16(21)14-8-11(2)7-12(3)18(14)23/h7-9,23H,5-6,10H2,1-4H3
InChIKeyRXVLUKFINWVJRH-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.15
Rot. Bonds6

About 1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione

1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione (PubChem CID 11174478) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione
PubChem CID11174478
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione
SMILESCCCc1cc(C(=O)CC(=O)c2cc(C)cc(C)c2O)n(C)n1
InChIInChI=1S/C18H22N2O3/c1-5-6-13-9-15(20(4)19-13)17(22)10-16(21)14-8-11(2)7-12(3)18(14)23/h7-9,23H,5-6,10H2,1-4H3
InChIKeyRXVLUKFINWVJRH-UHFFFAOYSA-N
XLogP3.15
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
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 1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione?
The IUPAC name of 1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione (CID 11174478) is 1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione?
The canonical SMILES for 1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione is CCCc1cc(C(=O)CC(=O)c2cc(C)cc(C)c2O)n(C)n1.
What is the InChIKey of 1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione?
The InChIKey is RXVLUKFINWVJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-5-6-13-9-15(20(4)19-13)17(22)10-16(21)14-8-11(2)7-12(3)18(14)23/h7-9,23H,5-6,10H2,1-4H3.
What are the key properties of 1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione?
1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione has a molecular weight of 314.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3,5-dimethylphenyl)-3-(1-methyl-3-propylpyrazol-5-yl)propane-1,3-dione is sourced from PubChem (CID 11174478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).