methyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate

C15H15FN4O4 — CID 137187146

IUPACmethyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate
SMILESCOCC(O)=C(/N=N/c1ccc(-n2cccn2)cc1F)C(=O)OC
InChIInChI=1S/C15H15FN4O4/c1-23-9-13(21)14(15(22)24-2)19-18-12-5-4-10(8-11(12)16)20-7-3-6-17-20/h3-8,21H,9H2,1-2H3/b14-13?,19-18+
InChIKeyIAEQKFFZMPBWBT-YAJSPNASSA-N
MW334.31 g/mol
LogP2.68
Rot. Bonds6

About methyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate

methyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate (PubChem CID 137187146) has the molecular formula C15H15FN4O4 and a molecular weight of 334.31 g/mol. Its IUPAC name is methyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate
PubChem CID137187146
Molecular FormulaC15H15FN4O4
Molecular Weight334.31 g/mol
Exact Mass334.11
IUPAC Namemethyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate
SMILESCOCC(O)=C(/N=N/c1ccc(-n2cccn2)cc1F)C(=O)OC
InChIInChI=1S/C15H15FN4O4/c1-23-9-13(21)14(15(22)24-2)19-18-12-5-4-10(8-11(12)16)20-7-3-6-17-20/h3-8,21H,9H2,1-2H3/b14-13?,19-18+
InChIKeyIAEQKFFZMPBWBT-YAJSPNASSA-N
XLogP2.68
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_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 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate?
The IUPAC name of methyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate (CID 137187146) is methyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate.
What is the SMILES notation for methyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate?
The canonical SMILES for methyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate is COCC(O)=C(/N=N/c1ccc(-n2cccn2)cc1F)C(=O)OC.
What is the InChIKey of methyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate?
The InChIKey is IAEQKFFZMPBWBT-YAJSPNASSA-N. The full InChI is InChI=1S/C15H15FN4O4/c1-23-9-13(21)14(15(22)24-2)19-18-12-5-4-10(8-11(12)16)20-7-3-6-17-20/h3-8,21H,9H2,1-2H3/b14-13?,19-18+.
What are the key properties of methyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate?
methyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate has a molecular weight of 334.31 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate is sourced from PubChem (CID 137187146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).