1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione

C16H18N2O2 — CID 102810659

IUPAC1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione
SMILESCCc1nn(C)cc1C(=O)CC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18N2O2/c1-4-14-13(10-18(3)17-14)16(20)9-15(19)12-7-5-11(2)6-8-12/h5-8,10H,4,9H2,1-3H3
InChIKeyPLVNGBIPFHSKSG-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.75
Rot. Bonds5

About 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione

1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione (PubChem CID 102810659) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione
PubChem CID102810659
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione
SMILESCCc1nn(C)cc1C(=O)CC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18N2O2/c1-4-14-13(10-18(3)17-14)16(20)9-15(19)12-7-5-11(2)6-8-12/h5-8,10H,4,9H2,1-3H3
InChIKeyPLVNGBIPFHSKSG-UHFFFAOYSA-N
XLogP2.75
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.75
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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Related Compounds

1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione
CID 102810662
1-(3-ethyl-1-methylpyrazol-4-yl)-3-(3-methylphenyl)propane-1,3-dione
CID 102810675
1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione
CID 102810732
(3-ethyl-1-methylpyrazol-4-yl)-naphthalen-2-ylmethanone
CID 102811693
2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-N-(4-methylphenyl)acetamide
CID 107462786
2-ethoxy-1-(3-ethyl-1-methylpyrazol-4-yl)ethanone
CID 102811790
1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one
CID 102811634
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-(4-methylphenyl)acetamide
CID 115989605
1-(3-ethyl-1-methylpyrazol-4-yl)octan-1-one
CID 102811654
(3-ethyl-1-methylpyrazol-4-yl)-(1-methylpyrazol-4-yl)methanone
CID 102811630
1-(3-ethyl-1-methylpyrazol-4-yl)-2-(4-fluorophenyl)ethanone
CID 102811605
3-ethyl-1-methyl-4-(4-methylphenyl)pyrazole
CID 70791517

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione?
The IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione (CID 102810659) is 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione?
The canonical SMILES for 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione is CCc1nn(C)cc1C(=O)CC(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione?
The InChIKey is PLVNGBIPFHSKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-4-14-13(10-18(3)17-14)16(20)9-15(19)12-7-5-11(2)6-8-12/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione?
1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione has a molecular weight of 270.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione is sourced from PubChem (CID 102810659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).