ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate

C36H29N3O3 — CID 6373939

IUPACethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3/C(=O)N(c4ccccc4)N=C3C)c2-c2ccccc2)cc1
InChIInChI=1S/C36H29N3O3/c1-3-42-36(41)28-19-21-30(22-20-28)38-33(26-13-7-4-8-14-26)24-29(34(38)27-15-9-5-10-16-27)23-32-25(2)37-39(35(32)40)31-17-11-6-12-18-31/h4-24H,3H2,1-2H3/b32-23+
InChIKeyGDXTXGPSYNXUES-AWSUPERCSA-N
MW551.65 g/mol
LogP7.79
Rot. Bonds7

About ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate

ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate (PubChem CID 6373939) has the molecular formula C36H29N3O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
PubChem CID6373939
Molecular FormulaC36H29N3O3
Molecular Weight551.65 g/mol
Exact Mass551.22
IUPAC Nameethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3/C(=O)N(c4ccccc4)N=C3C)c2-c2ccccc2)cc1
InChIInChI=1S/C36H29N3O3/c1-3-42-36(41)28-19-21-30(22-20-28)38-33(26-13-7-4-8-14-26)24-29(34(38)27-15-9-5-10-16-27)23-32-25(2)37-39(35(32)40)31-17-11-6-12-18-31/h4-24H,3H2,1-2H3/b32-23+
InChIKeyGDXTXGPSYNXUES-AWSUPERCSA-N
XLogP7.79
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 3128243
ethyl 4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 4241642
ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 126101639
ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate
CID 39373772
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
CID 98063760
ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 5428638
ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 124534435
ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 71833981
ethyl 4-[(4E)-4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 19590264
benzyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50885528
ethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124533036

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate (CID 6373939) is ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3/C(=O)N(c4ccccc4)N=C3C)c2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate?
The InChIKey is GDXTXGPSYNXUES-AWSUPERCSA-N. The full InChI is InChI=1S/C36H29N3O3/c1-3-42-36(41)28-19-21-30(22-20-28)38-33(26-13-7-4-8-14-26)24-29(34(38)27-15-9-5-10-16-27)23-32-25(2)37-39(35(32)40)31-17-11-6-12-18-31/h4-24H,3H2,1-2H3/b32-23+.
What are the key properties of ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate?
ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate has a molecular weight of 551.65 g/mol, XLogP of 7.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate is sourced from PubChem (CID 6373939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).