ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate

C22H22N2O6 — CID 6154845

IUPACethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H22N2O6/c1-5-30-22(26)19-16(21(25)24(23-19)15-9-7-6-8-10-15)11-14-12-17(27-2)20(29-4)18(13-14)28-3/h6-13H,5H2,1-4H3/b16-11-
InChIKeyOUGALUBPZVVPSE-WJDWOHSUSA-N
MW410.43 g/mol
LogP3.06
Rot. Bonds7

About ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate

ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate (PubChem CID 6154845) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate
PubChem CID6154845
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Nameethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H22N2O6/c1-5-30-22(26)19-16(21(25)24(23-19)15-9-7-6-8-10-15)11-14-12-17(27-2)20(29-4)18(13-14)28-3/h6-13H,5H2,1-4H3/b16-11-
InChIKeyOUGALUBPZVVPSE-WJDWOHSUSA-N
XLogP3.06
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953
4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4686181
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 21213067
ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
CID 2750322
ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
CID 92531342
4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid
CID 2921494
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate
CID 71834115
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 6247266
5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 5103168

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate?
The IUPAC name of ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate (CID 6154845) is ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate?
The InChIKey is OUGALUBPZVVPSE-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-5-30-22(26)19-16(21(25)24(23-19)15-9-7-6-8-10-15)11-14-12-17(27-2)20(29-4)18(13-14)28-3/h6-13H,5H2,1-4H3/b16-11-.
What are the key properties of ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate?
ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate is sourced from PubChem (CID 6154845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).