6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C20H14F3N5O — CID 171349416

IUPAC6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(/N=N/c2c(C(F)(F)F)nc3cc(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C20H14F3N5O/c1-12-7-9-14(10-8-12)25-26-17-18(20(21,22)23)24-16-11-15(27-28(16)19(17)29)13-5-3-2-4-6-13/h2-11,27H,1H3/b26-25+
InChIKeyBMXVRAXDKVABRJ-OCEACIFDSA-N
MW397.36 g/mol
LogP5.43
Rot. Bonds3

About 6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 171349416) has the molecular formula C20H14F3N5O and a molecular weight of 397.36 g/mol. Its IUPAC name is 6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID171349416
Molecular FormulaC20H14F3N5O
Molecular Weight397.36 g/mol
Exact Mass397.12
IUPAC Name6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(/N=N/c2c(C(F)(F)F)nc3cc(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C20H14F3N5O/c1-12-7-9-14(10-8-12)25-26-17-18(20(21,22)23)24-16-11-15(27-28(16)19(17)29)13-5-3-2-4-6-13/h2-11,27H,1H3/b26-25+
InChIKeyBMXVRAXDKVABRJ-OCEACIFDSA-N
XLogP5.43
TPSA74.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 55.43
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 6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 171349416) is 6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1ccc(/N=N/c2c(C(F)(F)F)nc3cc(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BMXVRAXDKVABRJ-OCEACIFDSA-N. The full InChI is InChI=1S/C20H14F3N5O/c1-12-7-9-14(10-8-12)25-26-17-18(20(21,22)23)24-16-11-15(27-28(16)19(17)29)13-5-3-2-4-6-13/h2-11,27H,1H3/b26-25+.
What are the key properties of 6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 397.36 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 171349416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).