4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole

C27H23BF2N4O2 — CID 137253367

IUPAC4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole
SMILESCC1=[N+](c2ccccc2)N=C/C1=C\C=C1\C=C(/C=C/c2cnn(-c3ccccc3)c2C)O[B-](F)(F)O1
InChIInChI=1S/C27H23BF2N4O2/c1-20-22(18-31-33(20)24-9-5-3-6-10-24)13-15-26-17-27(36-28(29,30)35-26)16-14-23-19-32-34(21(23)2)25-11-7-4-8-12-25/h3-19H,1-2H3
InChIKeyDDFFGVTUEQJYQK-UHFFFAOYSA-N
MW484.32 g/mol
LogP6.11
Rot. Bonds5

About 4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole

4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole (PubChem CID 137253367) has the molecular formula C27H23BF2N4O2 and a molecular weight of 484.32 g/mol. Its IUPAC name is 4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole
PubChem CID137253367
Molecular FormulaC27H23BF2N4O2
Molecular Weight484.32 g/mol
Exact Mass484.19
IUPAC Name4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole
SMILESCC1=[N+](c2ccccc2)N=C/C1=C\C=C1\C=C(/C=C/c2cnn(-c3ccccc3)c2C)O[B-](F)(F)O1
InChIInChI=1S/C27H23BF2N4O2/c1-20-22(18-31-33(20)24-9-5-3-6-10-24)13-15-26-17-27(36-28(29,30)35-26)16-14-23-19-32-34(21(23)2)25-11-7-4-8-12-25/h3-19H,1-2H3
InChIKeyDDFFGVTUEQJYQK-UHFFFAOYSA-N
XLogP6.11
TPSA51.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.32
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole?
The IUPAC name of 4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole (CID 137253367) is 4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole.
What is the SMILES notation for 4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole?
The canonical SMILES for 4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole is CC1=[N+](c2ccccc2)N=C/C1=C\C=C1\C=C(/C=C/c2cnn(-c3ccccc3)c2C)O[B-](F)(F)O1.
What is the InChIKey of 4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole?
The InChIKey is DDFFGVTUEQJYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BF2N4O2/c1-20-22(18-31-33(20)24-9-5-3-6-10-24)13-15-26-17-27(36-28(29,30)35-26)16-14-23-19-32-34(21(23)2)25-11-7-4-8-12-25/h3-19H,1-2H3.
What are the key properties of 4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole?
4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole has a molecular weight of 484.32 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole is sourced from PubChem (CID 137253367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).