ethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate

C17H18F2N4O3 — CID 137228627

IUPACethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/N=N/c1c(F)cccc1F)=C(/O)c1cc(C)nn1CC
InChIInChI=1S/C17H18F2N4O3/c1-4-23-13(9-10(3)22-23)16(24)15(17(25)26-5-2)21-20-14-11(18)7-6-8-12(14)19/h6-9,24H,4-5H2,1-3H3/b16-15-,21-20+
InChIKeyLUGRSOWKOGRODC-SHRYNFLWSA-N
MW364.35 g/mol
LogP4.06
Rot. Bonds6

About ethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate

ethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate (PubChem CID 137228627) has the molecular formula C17H18F2N4O3 and a molecular weight of 364.35 g/mol. Its IUPAC name is ethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate
PubChem CID137228627
Molecular FormulaC17H18F2N4O3
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Nameethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/N=N/c1c(F)cccc1F)=C(/O)c1cc(C)nn1CC
InChIInChI=1S/C17H18F2N4O3/c1-4-23-13(9-10(3)22-23)16(24)15(17(25)26-5-2)21-20-14-11(18)7-6-8-12(14)19/h6-9,24H,4-5H2,1-3H3/b16-15-,21-20+
InChIKeyLUGRSOWKOGRODC-SHRYNFLWSA-N
XLogP4.06
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate
CID 173121540
(2-ethyl-5-methylpyrazol-3-yl)-(3-fluorophenyl)methanone
CID 105079847
ethyl 3-hydroxy-3-phenyl-2-(1,3-thiazol-2-yldiazenyl)prop-2-enoate
CID 154031567
(E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile
CID 90185993
2-ethyl-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-methylpyrazole-3-carboxamide
CID 111566211
ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
[4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate
CID 56783368
dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate
CID 167062270
ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
CID 135527429
(Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile
CID 156788555
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 62732888
aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 127002241

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate (CID 137228627) is ethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate is CCOC(=O)C(/N=N/c1c(F)cccc1F)=C(/O)c1cc(C)nn1CC.
What is the InChIKey of ethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate?
The InChIKey is LUGRSOWKOGRODC-SHRYNFLWSA-N. The full InChI is InChI=1S/C17H18F2N4O3/c1-4-23-13(9-10(3)22-23)16(24)15(17(25)26-5-2)21-20-14-11(18)7-6-8-12(14)19/h6-9,24H,4-5H2,1-3H3/b16-15-,21-20+.
What are the key properties of ethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate?
ethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate has a molecular weight of 364.35 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(2,6-difluorophenyl)diazenyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 137228627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).