methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate

C15H14N2O4 — CID 4736888

IUPACmethyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1cnn(-c2ccccc2)c1C
InChIInChI=1S/C15H14N2O4/c1-10-12(13(18)8-14(19)15(20)21-2)9-16-17(10)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyOPUNFUITYWSQTF-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.50
Rot. Bonds5

About methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate

methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate (PubChem CID 4736888) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate
PubChem CID4736888
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Namemethyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1cnn(-c2ccccc2)c1C
InChIInChI=1S/C15H14N2O4/c1-10-12(13(18)8-14(19)15(20)21-2)9-16-17(10)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyOPUNFUITYWSQTF-UHFFFAOYSA-N
XLogP1.50
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-1-phenylpyrazol-4-yl)-phenylmethanone
CID 10706606
methyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate
CID 58861293
3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 70922323
5-methyl-1-phenyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 11098783
N-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethoxy]thiophene-2-carboxamide
CID 143381682
5-methyl-N-(2-methylbutan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 46554811
1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
CID 178184437
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
5-methyl-N-pentyl-1-phenylpyrazole-4-carboxamide
CID 34317853
[2-(2-chloroanilino)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 18124031
5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 108737353
2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid
CID 108804246

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate?
The IUPAC name of methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate (CID 4736888) is methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)c1cnn(-c2ccccc2)c1C.
What is the InChIKey of methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate?
The InChIKey is OPUNFUITYWSQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10-12(13(18)8-14(19)15(20)21-2)9-16-17(10)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3.
What are the key properties of methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate?
methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate has a molecular weight of 286.29 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 4736888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).