3-[(4-bromophenyl)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine

C19H12BrF3N6 — CID 168665549

IUPAC3-[(4-bromophenyl)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine
SMILESNc1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C19H12BrF3N6/c20-12-6-8-13(9-7-12)26-27-16-17(24)28-29-15(19(21,22)23)10-14(25-18(16)29)11-4-2-1-3-5-11/h1-10H,(H2,24,28)/b27-26+
InChIKeyVHBNAIPBFYZVJD-CYYJNZCTSA-N
MW461.25 g/mol
LogP6.18
Rot. Bonds3

About 3-[(4-bromophenyl)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine

3-[(4-bromophenyl)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 168665549) has the molecular formula C19H12BrF3N6 and a molecular weight of 461.25 g/mol. Its IUPAC name is 3-[(4-bromophenyl)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[(4-bromophenyl)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID168665549
Molecular FormulaC19H12BrF3N6
Molecular Weight461.25 g/mol
Exact Mass460.03
IUPAC Name3-[(4-bromophenyl)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine
SMILESNc1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C19H12BrF3N6/c20-12-6-8-13(9-7-12)26-27-16-17(24)28-29-15(19(21,22)23)10-14(25-18(16)29)11-4-2-1-3-5-11/h1-10H,(H2,24,28)/b27-26+
InChIKeyVHBNAIPBFYZVJD-CYYJNZCTSA-N
XLogP6.18
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.25
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[(4-bromophenyl)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine (CID 168665549) is 3-[(4-bromophenyl)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 3-[(4-bromophenyl)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[(4-bromophenyl)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine is Nc1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1/N=N/c1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is VHBNAIPBFYZVJD-CYYJNZCTSA-N. The full InChI is InChI=1S/C19H12BrF3N6/c20-12-6-8-13(9-7-12)26-27-16-17(24)28-29-15(19(21,22)23)10-14(25-18(16)29)11-4-2-1-3-5-11/h1-10H,(H2,24,28)/b27-26+.
What are the key properties of 3-[(4-bromophenyl)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine?
3-[(4-bromophenyl)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 461.25 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)diazenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 168665549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).