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

C15H15ClN2O2 — CID 102810662

IUPAC1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione
SMILESCCc1nn(C)cc1C(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O2/c1-3-13-12(9-18(2)17-13)15(20)8-14(19)10-4-6-11(16)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyGGGLFUQGJQFFQS-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.09
Rot. Bonds5

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

1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione (PubChem CID 102810662) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione
PubChem CID102810662
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione
SMILESCCc1nn(C)cc1C(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O2/c1-3-13-12(9-18(2)17-13)15(20)8-14(19)10-4-6-11(16)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyGGGLFUQGJQFFQS-UHFFFAOYSA-N
XLogP3.09
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.09
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-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione
CID 102810659
1-(3-ethyl-1-methylpyrazol-4-yl)-3-(3-methylphenyl)propane-1,3-dione
CID 102810675
(3-ethyl-1-methylpyrazol-4-yl)-naphthalen-2-ylmethanone
CID 102811693
1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione
CID 102810732
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
1-(3-ethyl-1-methylpyrazol-4-yl)octan-1-one
CID 102811654
1-(3-ethyl-1-methylpyrazol-4-yl)-2-(4-fluorophenyl)ethanone
CID 102811605
3-chloro-5-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]benzoic acid
CID 102810278
1-(3-ethyl-1-methylpyrazol-4-yl)pent-4-yn-1-one
CID 102811725
N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810778
N-(4-aminobutan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102809915

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione (CID 102810662) is 1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione is CCc1nn(C)cc1C(=O)CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione?
The InChIKey is GGGLFUQGJQFFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-3-13-12(9-18(2)17-13)15(20)8-14(19)10-4-6-11(16)7-5-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione?
1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione has a molecular weight of 290.75 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 102810662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).