ethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate

C21H19BrCl2N2O2Se — CID 140522685

IUPACethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate
SMILESCCC/C=C/c1ccc(-c2c(Br)c(C(=O)OCC)nn2-c2ccc(Cl)cc2Cl)[se]1
InChIInChI=1S/C21H19BrCl2N2O2Se/c1-3-5-6-7-14-9-11-17(29-14)20-18(22)19(21(27)28-4-2)25-26(20)16-10-8-13(23)12-15(16)24/h6-12H,3-5H2,1-2H3/b7-6+
InChIKeyNJFCYVAASSZVJW-VOTSOKGWSA-N
MW561.17 g/mol
LogP6.66
Rot. Bonds7

About ethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate

ethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate (PubChem CID 140522685) has the molecular formula C21H19BrCl2N2O2Se and a molecular weight of 561.17 g/mol. Its IUPAC name is ethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate
PubChem CID140522685
Molecular FormulaC21H19BrCl2N2O2Se
Molecular Weight561.17 g/mol
Exact Mass559.92
IUPAC Nameethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate
SMILESCCC/C=C/c1ccc(-c2c(Br)c(C(=O)OCC)nn2-c2ccc(Cl)cc2Cl)[se]1
InChIInChI=1S/C21H19BrCl2N2O2Se/c1-3-5-6-7-14-9-11-17(29-14)20-18(22)19(21(27)28-4-2)25-26(20)16-10-8-13(23)12-15(16)24/h6-12H,3-5H2,1-2H3/b7-6+
InChIKeyNJFCYVAASSZVJW-VOTSOKGWSA-N
XLogP6.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.17
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate (CID 140522685) is ethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate is CCC/C=C/c1ccc(-c2c(Br)c(C(=O)OCC)nn2-c2ccc(Cl)cc2Cl)[se]1.
What is the InChIKey of ethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate?
The InChIKey is NJFCYVAASSZVJW-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H19BrCl2N2O2Se/c1-3-5-6-7-14-9-11-17(29-14)20-18(22)19(21(27)28-4-2)25-26(20)16-10-8-13(23)12-15(16)24/h6-12H,3-5H2,1-2H3/b7-6+.
What are the key properties of ethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate?
ethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate has a molecular weight of 561.17 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 140522685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).