ethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

C23H24N2O5 — CID 66559667

IUPACethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2N=C(C)/C(=C/c3ccc(OCC)c(OC)c3)C2=O)c1
InChIInChI=1S/C23H24N2O5/c1-5-29-20-11-10-16(13-21(20)28-4)12-19-15(3)24-25(22(19)26)18-9-7-8-17(14-18)23(27)30-6-2/h7-14H,5-6H2,1-4H3/b19-12-
InChIKeyLXZPLEHWRYVXBB-UNOMPAQXSA-N
MW408.45 g/mol
LogP4.08
Rot. Bonds7

About ethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

ethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (PubChem CID 66559667) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
PubChem CID66559667
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2N=C(C)/C(=C/c3ccc(OCC)c(OC)c3)C2=O)c1
InChIInChI=1S/C23H24N2O5/c1-5-29-20-11-10-16(13-21(20)28-4)12-19-15(3)24-25(22(19)26)18-9-7-8-17(14-18)23(27)30-6-2/h7-14H,5-6H2,1-4H3/b19-12-
InChIKeyLXZPLEHWRYVXBB-UNOMPAQXSA-N
XLogP4.08
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (CID 66559667) is ethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is CCOC(=O)c1cccc(N2N=C(C)/C(=C/c3ccc(OCC)c(OC)c3)C2=O)c1.
What is the InChIKey of ethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The InChIKey is LXZPLEHWRYVXBB-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-5-29-20-11-10-16(13-21(20)28-4)12-19-15(3)24-25(22(19)26)18-9-7-8-17(14-18)23(27)30-6-2/h7-14H,5-6H2,1-4H3/b19-12-.
What are the key properties of ethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
ethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate has a molecular weight of 408.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 66559667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).