4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C22H21BrF3N5O2 — CID 118211098

IUPAC4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1nn(C/C=C\CN2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)c(C)c1Br
InChIInChI=1S/C22H21BrF3N5O2/c1-13-18(23)14(2)30(28-13)10-6-5-9-29-20(33)31(19(32)21(29,3)4)16-8-7-15(12-27)17(11-16)22(24,25)26/h5-8,11H,9-10H2,1-4H3/b6-5-
InChIKeyICAGXHHVLITHBS-WAYWQWQTSA-N
MW524.34 g/mol
LogP4.96
Rot. Bonds5

About 4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118211098) has the molecular formula C22H21BrF3N5O2 and a molecular weight of 524.34 g/mol. Its IUPAC name is 4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID118211098
Molecular FormulaC22H21BrF3N5O2
Molecular Weight524.34 g/mol
Exact Mass523.08
IUPAC Name4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1nn(C/C=C\CN2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)c(C)c1Br
InChIInChI=1S/C22H21BrF3N5O2/c1-13-18(23)14(2)30(28-13)10-6-5-9-29-20(33)31(19(32)21(29,3)4)16-8-7-15(12-27)17(11-16)22(24,25)26/h5-8,11H,9-10H2,1-4H3/b6-5-
InChIKeyICAGXHHVLITHBS-WAYWQWQTSA-N
XLogP4.96
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.34
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 118211098) is 4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1nn(C/C=C\CN2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)c(C)c1Br.
What is the InChIKey of 4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ICAGXHHVLITHBS-WAYWQWQTSA-N. The full InChI is InChI=1S/C22H21BrF3N5O2/c1-13-18(23)14(2)30(28-13)10-6-5-9-29-20(33)31(19(32)21(29,3)4)16-8-7-15(12-27)17(11-16)22(24,25)26/h5-8,11H,9-10H2,1-4H3/b6-5-.
What are the key properties of 4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 524.34 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118211098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).