methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride

C12H17ClN2O4 — CID 163330060

IUPACmethyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride
SMILESCCn1nc(C)c(C(=O)CC(=O)C(=O)OC)c1C.Cl
InChIInChI=1S/C12H16N2O4.ClH/c1-5-14-8(3)11(7(2)13-14)9(15)6-10(16)12(17)18-4;/h5-6H2,1-4H3;1H
InChIKeySVUVILUHASVXQD-UHFFFAOYSA-N
MW288.73 g/mol
LogP1.26
Rot. Bonds5

About methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride

methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride (PubChem CID 163330060) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride
PubChem CID163330060
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Namemethyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride
SMILESCCn1nc(C)c(C(=O)CC(=O)C(=O)OC)c1C.Cl
InChIInChI=1S/C12H16N2O4.ClH/c1-5-14-8(3)11(7(2)13-14)9(15)6-10(16)12(17)18-4;/h5-6H2,1-4H3;1H
InChIKeySVUVILUHASVXQD-UHFFFAOYSA-N
XLogP1.26
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 51.26
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride?
The IUPAC name of methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride (CID 163330060) is methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride.
What is the SMILES notation for methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride?
The canonical SMILES for methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride is CCn1nc(C)c(C(=O)CC(=O)C(=O)OC)c1C.Cl.
What is the InChIKey of methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride?
The InChIKey is SVUVILUHASVXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4.ClH/c1-5-14-8(3)11(7(2)13-14)9(15)6-10(16)12(17)18-4;/h5-6H2,1-4H3;1H.
What are the key properties of methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride?
methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride has a molecular weight of 288.73 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate;hydrochloride is sourced from PubChem (CID 163330060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).