2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one

C13H8F4N6O — CID 135458583

IUPAC2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESNc1nn2c(C(F)(F)F)cc(=O)[nH]c2c1/N=N/c1cccc(F)c1
InChIInChI=1S/C13H8F4N6O/c14-6-2-1-3-7(4-6)20-21-10-11(18)22-23-8(13(15,16)17)5-9(24)19-12(10)23/h1-5H,(H2,18,22)(H,19,24)/b21-20+
InChIKeyFDBJTLYIYOVPFQ-QZQOTICOSA-N
MW340.24 g/mol
LogP3.18
Rot. Bonds2

About 2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one

2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 135458583) has the molecular formula C13H8F4N6O and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID135458583
Molecular FormulaC13H8F4N6O
Molecular Weight340.24 g/mol
Exact Mass340.07
IUPAC Name2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESNc1nn2c(C(F)(F)F)cc(=O)[nH]c2c1/N=N/c1cccc(F)c1
InChIInChI=1S/C13H8F4N6O/c14-6-2-1-3-7(4-6)20-21-10-11(18)22-23-8(13(15,16)17)5-9(24)19-12(10)23/h1-5H,(H2,18,22)(H,19,24)/b21-20+
InChIKeyFDBJTLYIYOVPFQ-QZQOTICOSA-N
XLogP3.18
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.18
H-Bond Donors ≤ 52
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 2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 135458583) is 2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one is Nc1nn2c(C(F)(F)F)cc(=O)[nH]c2c1/N=N/c1cccc(F)c1.
What is the InChIKey of 2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is FDBJTLYIYOVPFQ-QZQOTICOSA-N. The full InChI is InChI=1S/C13H8F4N6O/c14-6-2-1-3-7(4-6)20-21-10-11(18)22-23-8(13(15,16)17)5-9(24)19-12(10)23/h1-5H,(H2,18,22)(H,19,24)/b21-20+.
What are the key properties of 2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one?
2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 340.24 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3-fluorophenyl)diazenyl]-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 135458583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).