4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C17H12BrF3N4O — CID 2850179

IUPAC4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C17H12BrF3N4O/c1-10-15(23-22-13-7-5-12(18)6-8-13)16(26)25(24-10)14-4-2-3-11(9-14)17(19,20)21/h2-9,24H,1H3/b23-22+
InChIKeyLHKPWBYANXBYDQ-GHVJWSGMSA-N
MW425.21 g/mol
LogP5.67
Rot. Bonds3

About 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 2850179) has the molecular formula C17H12BrF3N4O and a molecular weight of 425.21 g/mol. Its IUPAC name is 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID2850179
Molecular FormulaC17H12BrF3N4O
Molecular Weight425.21 g/mol
Exact Mass424.01
IUPAC Name4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C17H12BrF3N4O/c1-10-15(23-22-13-7-5-12(18)6-8-13)16(26)25(24-10)14-4-2-3-11(9-14)17(19,20)21/h2-9,24H,1H3/b23-22+
InChIKeyLHKPWBYANXBYDQ-GHVJWSGMSA-N
XLogP5.67
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.21
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[(3-Bromo-4-methyl-phenyl)-hydrazono]-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 3107534
(4E)-5-methyl-4-[2-(3-methylphenyl)hydrazinylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 811779
(4E)-5-methyl-2-phenyl-4-[2-(2,4,6-tribromophenyl)hydrazinylidene]-2,4-dihydro-3H-pyrazol-3-one
CID 3107524
(4E)-5-methyl-2-phenyl-4-{2-[3-(trifluoromethyl)phenyl]hydrazinylidene}-2,4-dihydro-3H-pyrazol-3-one
CID 321121
3-Methyl-4-[(Z)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5(4H)-one
CID 139061888
4-diazenyl-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one
CID 139237960
4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one
CID 139237975
2-phenyl-5-propyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
CID 321123
5-phenyl-2-[3-(trifluoromethyl)phenyl]-1,2-dihydro-3H-pyrazol-3-one
CID 890920
3-(4-Bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 1180929
5-methyl-2-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
CID 4111197
5-methyl-4-phenyldiazenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 4169729

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 2850179) is 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1/N=N/c1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is LHKPWBYANXBYDQ-GHVJWSGMSA-N. The full InChI is InChI=1S/C17H12BrF3N4O/c1-10-15(23-22-13-7-5-12(18)6-8-13)16(26)25(24-10)14-4-2-3-11(9-14)17(19,20)21/h2-9,24H,1H3/b23-22+.
What are the key properties of 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 425.21 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 2850179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).