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

C10H12N2O4 — CID 74816108

IUPACmethyl 4-(1-ethylpyrazol-3-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCn1ccc(C(O)=CC(=O)C(=O)OC)n1
InChIInChI=1S/C10H12N2O4/c1-3-12-5-4-7(11-12)8(13)6-9(14)10(15)16-2/h4-6,13H,3H2,1-2H3
InChIKeySWYFBXJZMPODBC-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.54
Rot. Bonds4

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

methyl 4-(1-ethylpyrazol-3-yl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 74816108) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is methyl 4-(1-ethylpyrazol-3-yl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-(1-ethylpyrazol-3-yl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID74816108
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namemethyl 4-(1-ethylpyrazol-3-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCn1ccc(C(O)=CC(=O)C(=O)OC)n1
InChIInChI=1S/C10H12N2O4/c1-3-12-5-4-7(11-12)8(13)6-9(14)10(15)16-2/h4-6,13H,3H2,1-2H3
InChIKeySWYFBXJZMPODBC-UHFFFAOYSA-N
XLogP0.54
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.54
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-ethylpyrazol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl 4-(1-ethylpyrazol-3-yl)-4-hydroxy-2-oxobut-3-enoate (CID 74816108) is methyl 4-(1-ethylpyrazol-3-yl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-(1-ethylpyrazol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-(1-ethylpyrazol-3-yl)-4-hydroxy-2-oxobut-3-enoate is CCn1ccc(C(O)=CC(=O)C(=O)OC)n1.
What is the InChIKey of methyl 4-(1-ethylpyrazol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is SWYFBXJZMPODBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-3-12-5-4-7(11-12)8(13)6-9(14)10(15)16-2/h4-6,13H,3H2,1-2H3.
What are the key properties of methyl 4-(1-ethylpyrazol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
methyl 4-(1-ethylpyrazol-3-yl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 224.22 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-ethylpyrazol-3-yl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 74816108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).