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

C10H12N2O4 — CID 74687637

IUPACmethyl 4-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1cn(C)nc1C
InChIInChI=1S/C10H12N2O4/c1-6-7(5-12(2)11-6)8(13)4-9(14)10(15)16-3/h4-5,13H,1-3H3
InChIKeyCMXFXNKOWSCPMX-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.37
Rot. Bonds3

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

methyl 4-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 74687637) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is methyl 4-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID74687637
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namemethyl 4-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1cn(C)nc1C
InChIInChI=1S/C10H12N2O4/c1-6-7(5-12(2)11-6)8(13)4-9(14)10(15)16-3/h4-5,13H,1-3H3
InChIKeyCMXFXNKOWSCPMX-UHFFFAOYSA-N
XLogP0.37
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.37
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-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl 4-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate (CID 74687637) is methyl 4-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)C=C(O)c1cn(C)nc1C.
What is the InChIKey of methyl 4-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is CMXFXNKOWSCPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-6-7(5-12(2)11-6)8(13)4-9(14)10(15)16-3/h4-5,13H,1-3H3.
What are the key properties of methyl 4-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate?
methyl 4-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 224.22 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 74687637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).