methyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate

C11H14N2O4 — CID 74687631

IUPACmethyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCn1cc(C(O)=CC(=O)C(=O)OC)c(C)n1
InChIInChI=1S/C11H14N2O4/c1-4-13-6-8(7(2)12-13)9(14)5-10(15)11(16)17-3/h5-6,14H,4H2,1-3H3
InChIKeyIQNBFXDJIHHALU-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.85
Rot. Bonds4

About methyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate

methyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 74687631) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID74687631
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namemethyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCn1cc(C(O)=CC(=O)C(=O)OC)c(C)n1
InChIInChI=1S/C11H14N2O4/c1-4-13-6-8(7(2)12-13)9(14)5-10(15)11(16)17-3/h5-6,14H,4H2,1-3H3
InChIKeyIQNBFXDJIHHALU-UHFFFAOYSA-N
XLogP0.85
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate (CID 74687631) is methyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate is CCn1cc(C(O)=CC(=O)C(=O)OC)c(C)n1.
What is the InChIKey of methyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is IQNBFXDJIHHALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-4-13-6-8(7(2)12-13)9(14)5-10(15)11(16)17-3/h5-6,14H,4H2,1-3H3.
What are the key properties of methyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate?
methyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 238.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-ethyl-3-methylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 74687631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).