3-(4-bromophenyl)-1-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine

C17H13BrF3N5 — CID 4074477

IUPAC3-(4-bromophenyl)-1-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine
SMILESCn1nc(-c2ccc(Br)cc2)c(/N=N/c2cccc(C(F)(F)F)c2)c1N
InChIInChI=1S/C17H13BrF3N5/c1-26-16(22)15(14(25-26)10-5-7-12(18)8-6-10)24-23-13-4-2-3-11(9-13)17(19,20)21/h2-9H,22H2,1H3/b24-23+
InChIKeyRRWNHYXEAFUGFX-WCWDXBQESA-N
MW424.22 g/mol
LogP5.87
Rot. Bonds3

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

3-(4-bromophenyl)-1-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine (PubChem CID 4074477) has the molecular formula C17H13BrF3N5 and a molecular weight of 424.22 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine
PubChem CID4074477
Molecular FormulaC17H13BrF3N5
Molecular Weight424.22 g/mol
Exact Mass423.03
IUPAC Name3-(4-bromophenyl)-1-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine
SMILESCn1nc(-c2ccc(Br)cc2)c(/N=N/c2cccc(C(F)(F)F)c2)c1N
InChIInChI=1S/C17H13BrF3N5/c1-26-16(22)15(14(25-26)10-5-7-12(18)8-6-10)24-23-13-4-2-3-11(9-13)17(19,20)21/h2-9H,22H2,1H3/b24-23+
InChIKeyRRWNHYXEAFUGFX-WCWDXBQESA-N
XLogP5.87
TPSA68.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.22
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine?
The IUPAC name of 3-(4-bromophenyl)-1-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine (CID 4074477) is 3-(4-bromophenyl)-1-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine.
What is the SMILES notation for 3-(4-bromophenyl)-1-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine?
The canonical SMILES for 3-(4-bromophenyl)-1-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine is Cn1nc(-c2ccc(Br)cc2)c(/N=N/c2cccc(C(F)(F)F)c2)c1N.
What is the InChIKey of 3-(4-bromophenyl)-1-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine?
The InChIKey is RRWNHYXEAFUGFX-WCWDXBQESA-N. The full InChI is InChI=1S/C17H13BrF3N5/c1-26-16(22)15(14(25-26)10-5-7-12(18)8-6-10)24-23-13-4-2-3-11(9-13)17(19,20)21/h2-9H,22H2,1H3/b24-23+.
What are the key properties of 3-(4-bromophenyl)-1-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine?
3-(4-bromophenyl)-1-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine has a molecular weight of 424.22 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine is sourced from PubChem (CID 4074477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).