methyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate

C14H13FN2O4 — CID 59145866

IUPACmethyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate
SMILESCOC(=O)/C=C/c1c(F)cc2nn(C)cc2c1C(=O)OC
InChIInChI=1S/C14H13FN2O4/c1-17-7-9-11(16-17)6-10(15)8(4-5-12(18)20-2)13(9)14(19)21-3/h4-7H,1-3H3/b5-4+
InChIKeyDDOQHMDRYJHSBQ-SNAWJCMRSA-N
MW292.27 g/mol
LogP1.69
Rot. Bonds3

About methyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate

methyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate (PubChem CID 59145866) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is methyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate
PubChem CID59145866
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Namemethyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate
SMILESCOC(=O)/C=C/c1c(F)cc2nn(C)cc2c1C(=O)OC
InChIInChI=1S/C14H13FN2O4/c1-17-7-9-11(16-17)6-10(15)8(4-5-12(18)20-2)13(9)14(19)21-3/h4-7H,1-3H3/b5-4+
InChIKeyDDOQHMDRYJHSBQ-SNAWJCMRSA-N
XLogP1.69
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.69
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 methyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate?
The IUPAC name of methyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate (CID 59145866) is methyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate.
What is the SMILES notation for methyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate?
The canonical SMILES for methyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate is COC(=O)/C=C/c1c(F)cc2nn(C)cc2c1C(=O)OC.
What is the InChIKey of methyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate?
The InChIKey is DDOQHMDRYJHSBQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-17-7-9-11(16-17)6-10(15)8(4-5-12(18)20-2)13(9)14(19)21-3/h4-7H,1-3H3/b5-4+.
What are the key properties of methyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate?
methyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate has a molecular weight of 292.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylindazole-4-carboxylate is sourced from PubChem (CID 59145866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).