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

C14H13FN2O4 — CID 68701483

IUPACmethyl 6-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)-2-methylindazole-4-carboxylate
SMILESCOC(=O)C=Cc1c(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
InChIKeyDDOQHMDRYJHSBQ-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.69
Rot. Bonds3

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

methyl 6-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)-2-methylindazole-4-carboxylate (PubChem CID 68701483) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is methyl 6-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)-2-methylindazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)-2-methylindazole-4-carboxylate
PubChem CID68701483
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Namemethyl 6-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)-2-methylindazole-4-carboxylate
SMILESCOC(=O)C=Cc1c(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
InChIKeyDDOQHMDRYJHSBQ-UHFFFAOYSA-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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Related Compounds

Methyl 1-methyl-1H-indazole-6-carboxylate
CID 22598983
3-({[1-(4-fluoro-phenyl)-1H-indazole-4-carbonyl]-amino}-methyl)-benzoic acid methyl ester
CID 58138832
1-Methyl-1H-indazole-6-carboxylic acid
CID 21753091
Methyl 2-methyl-2H-indazole-7-carboxylate
CID 37818690
Methyl 5-ethyl-4-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-1-methylindazole-6-carboxylate
CID 137484866
Methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate
CID 154623696
Methyl 4-[ethyl-(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-1,5-dimethylindazole-6-carboxylate
CID 154623710
2-methyl-2H-indazole-4-carboxylic acid
CID 19083173
methyl 6-fluoro-1H-indazole-4-carboxylate
CID 24728348
Methyl 1-methyl-1H-indazole-5-carboxylate
CID 37818676
1-Methyl-1H-indazole-5-carboxylic acid
CID 39103757
1-(Tetrahydro-2H-pyran-2-yl)-1H-indazole-4-carboxylic acid
CID 44118217

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)-2-methylindazole-4-carboxylate?
The IUPAC name of methyl 6-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)-2-methylindazole-4-carboxylate (CID 68701483) is methyl 6-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)-2-methylindazole-4-carboxylate.
What is the SMILES notation for methyl 6-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)-2-methylindazole-4-carboxylate?
The canonical SMILES for methyl 6-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)-2-methylindazole-4-carboxylate is COC(=O)C=Cc1c(F)cc2nn(C)cc2c1C(=O)OC.
What is the InChIKey of methyl 6-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)-2-methylindazole-4-carboxylate?
The InChIKey is DDOQHMDRYJHSBQ-UHFFFAOYSA-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.
What are the key properties of methyl 6-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)-2-methylindazole-4-carboxylate?
methyl 6-fluoro-5-(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-(3-methoxy-3-oxoprop-1-enyl)-2-methylindazole-4-carboxylate is sourced from PubChem (CID 68701483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).