ethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate

C26H17Cl3N2O5 — CID 54679260

IUPACethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=CC=CC=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H17Cl3N2O5/c1-2-36-26(35)21-17(25(34)31(30-21)22-19(28)12-14(27)13-20(22)29)10-4-3-5-11-18-23(32)15-8-6-7-9-16(15)24(18)33/h3-13,30H,2H2,1H3
InChIKeyPDVLGESBJVLHRJ-UHFFFAOYSA-N
MW543.79 g/mol
LogP5.88
Rot. Bonds6

About ethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate

ethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 54679260) has the molecular formula C26H17Cl3N2O5 and a molecular weight of 543.79 g/mol. Its IUPAC name is ethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID54679260
Molecular FormulaC26H17Cl3N2O5
Molecular Weight543.79 g/mol
Exact Mass542.02
IUPAC Nameethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=CC=CC=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H17Cl3N2O5/c1-2-36-26(35)21-17(25(34)31(30-21)22-19(28)12-14(27)13-20(22)29)10-4-3-5-11-18-23(32)15-8-6-7-9-16(15)24(18)33/h3-13,30H,2H2,1H3
InChIKeyPDVLGESBJVLHRJ-UHFFFAOYSA-N
XLogP5.88
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.79
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate (CID 54679260) is ethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=CC=CC=C1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is PDVLGESBJVLHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl3N2O5/c1-2-36-26(35)21-17(25(34)31(30-21)22-19(28)12-14(27)13-20(22)29)10-4-3-5-11-18-23(32)15-8-6-7-9-16(15)24(18)33/h3-13,30H,2H2,1H3.
What are the key properties of ethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate?
ethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 543.79 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 54679260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).