ethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate

C25H23Cl3N2O9 — CID 89212410

IUPACethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1/C=C/C=C1C(=O)OC(C)(CCC(=O)C(C)O)OC1=O
InChIInChI=1S/C25H23Cl3N2O9/c1-4-37-24(36)19-14(21(33)30(29-19)20-16(27)10-13(26)11-17(20)28)6-5-7-15-22(34)38-25(3,39-23(15)35)9-8-18(32)12(2)31/h5-7,10-12,29,31H,4,8-9H2,1-3H3/b6-5+,15-7-
InChIKeyJWMJOMDVNDXBEW-QWZNWYIFSA-N
MW601.82 g/mol
LogP3.79
Rot. Bonds9

About ethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate

ethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 89212410) has the molecular formula C25H23Cl3N2O9 and a molecular weight of 601.82 g/mol. Its IUPAC name is ethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID89212410
Molecular FormulaC25H23Cl3N2O9
Molecular Weight601.82 g/mol
Exact Mass600.05
IUPAC Nameethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1/C=C/C=C1C(=O)OC(C)(CCC(=O)C(C)O)OC1=O
InChIInChI=1S/C25H23Cl3N2O9/c1-4-37-24(36)19-14(21(33)30(29-19)20-16(27)10-13(26)11-17(20)28)6-5-7-15-22(34)38-25(3,39-23(15)35)9-8-18(32)12(2)31/h5-7,10-12,29,31H,4,8-9H2,1-3H3/b6-5+,15-7-
InChIKeyJWMJOMDVNDXBEW-QWZNWYIFSA-N
XLogP3.79
TPSA153.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.82
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate (CID 89212410) is ethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1/C=C/C=C1C(=O)OC(C)(CCC(=O)C(C)O)OC1=O.
What is the InChIKey of ethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is JWMJOMDVNDXBEW-QWZNWYIFSA-N. The full InChI is InChI=1S/C25H23Cl3N2O9/c1-4-37-24(36)19-14(21(33)30(29-19)20-16(27)10-13(26)11-17(20)28)6-5-7-15-22(34)38-25(3,39-23(15)35)9-8-18(32)12(2)31/h5-7,10-12,29,31H,4,8-9H2,1-3H3/b6-5+,15-7-.
What are the key properties of ethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate?
ethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 601.82 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-[2-(4-hydroxy-3-oxopentyl)-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene]prop-1-enyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 89212410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).