methyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate

C9H11N3O3 — CID 169482772

IUPACmethyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(C=CC(N)=O)cnn1C
InChIInChI=1S/C9H11N3O3/c1-12-8(9(14)15-2)6(5-11-12)3-4-7(10)13/h3-5H,1-2H3,(H2,10,13)
InChIKeyHXUOPHRXARGKGI-UHFFFAOYSA-N
MW209.21 g/mol
LogP-0.29
Rot. Bonds3

About methyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate

methyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate (PubChem CID 169482772) has the molecular formula C9H11N3O3 and a molecular weight of 209.21 g/mol. Its IUPAC name is methyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate
PubChem CID169482772
Molecular FormulaC9H11N3O3
Molecular Weight209.21 g/mol
Exact Mass209.08
IUPAC Namemethyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(C=CC(N)=O)cnn1C
InChIInChI=1S/C9H11N3O3/c1-12-8(9(14)15-2)6(5-11-12)3-4-7(10)13/h3-5H,1-2H3,(H2,10,13)
InChIKeyHXUOPHRXARGKGI-UHFFFAOYSA-N
XLogP-0.29
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate (CID 169482772) is methyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate is COC(=O)c1c(C=CC(N)=O)cnn1C.
What is the InChIKey of methyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate?
The InChIKey is HXUOPHRXARGKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-12-8(9(14)15-2)6(5-11-12)3-4-7(10)13/h3-5H,1-2H3,(H2,10,13).
What are the key properties of methyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate?
methyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate has a molecular weight of 209.21 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 169482772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).