ethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate

C16H16Cl2N2O4 — CID 86638209

IUPACethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)nn(C)c1Oc1cc(O)c(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N2O4/c1-4-23-15(22)6-5-10-9(2)19-20(3)16(10)24-14-8-13(21)11(17)7-12(14)18/h5-8,21H,4H2,1-3H3/b6-5+
InChIKeyAAMVZMYWDFEMAW-AATRIKPKSA-N
MW371.22 g/mol
LogP4.11
Rot. Bonds5

About ethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate

ethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 86638209) has the molecular formula C16H16Cl2N2O4 and a molecular weight of 371.22 g/mol. Its IUPAC name is ethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID86638209
Molecular FormulaC16H16Cl2N2O4
Molecular Weight371.22 g/mol
Exact Mass370.05
IUPAC Nameethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)nn(C)c1Oc1cc(O)c(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N2O4/c1-4-23-15(22)6-5-10-9(2)19-20(3)16(10)24-14-8-13(21)11(17)7-12(14)18/h5-8,21H,4H2,1-3H3/b6-5+
InChIKeyAAMVZMYWDFEMAW-AATRIKPKSA-N
XLogP4.11
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol
CID 68709941
2,4-dichloro-5-(1,3-dimethyl-4-pentylpyrazol-5-yl)oxyphenol
CID 68710129
3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 77015157
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68708999
3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde
CID 87545488
methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638231
(E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 61000410
ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate
CID 77197942
(E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 43364348
2,4-dichloro-5-[4-(cyclohexylmethyl)-1,3-dimethylpyrazol-5-yl]oxyphenol
CID 68710448
(3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 43040848
3-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]oxypropyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46694122

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate (CID 86638209) is ethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C)nn(C)c1Oc1cc(O)c(Cl)cc1Cl.
What is the InChIKey of ethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is AAMVZMYWDFEMAW-AATRIKPKSA-N. The full InChI is InChI=1S/C16H16Cl2N2O4/c1-4-23-15(22)6-5-10-9(2)19-20(3)16(10)24-14-8-13(21)11(17)7-12(14)18/h5-8,21H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
ethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 371.22 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 86638209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).