tert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate

C13H18N2O4 — CID 91939892

IUPACtert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate
SMILESCOC(=O)C=Cc1cn(C(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C13H18N2O4/c1-9-10(6-7-11(16)18-5)8-15(14-9)12(17)19-13(2,3)4/h6-8H,1-5H3
InChIKeyAQQHBGSVTSWVII-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate

tert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate (PubChem CID 91939892) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate
PubChem CID91939892
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nametert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate
SMILESCOC(=O)C=Cc1cn(C(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C13H18N2O4/c1-9-10(6-7-11(16)18-5)8-15(14-9)12(17)19-13(2,3)4/h6-8H,1-5H3
InChIKeyAQQHBGSVTSWVII-UHFFFAOYSA-N
XLogP2.16
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate (CID 91939892) is tert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate is COC(=O)C=Cc1cn(C(=O)OC(C)(C)C)nc1C.
What is the InChIKey of tert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate?
The InChIKey is AQQHBGSVTSWVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9-10(6-7-11(16)18-5)8-15(14-9)12(17)19-13(2,3)4/h6-8H,1-5H3.
What are the key properties of tert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate?
tert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate is sourced from PubChem (CID 91939892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).