5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C19H12ClF3N4O — CID 130192879

IUPAC5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESNc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C19H12ClF3N4O/c20-12-5-1-11(2-6-12)16-17(19(21,22)23)26-27-15(28)9-14(25-18(16)27)10-3-7-13(24)8-4-10/h1-9,26H,24H2
InChIKeyIRHXBOFLEDHZHK-UHFFFAOYSA-N
MW404.78 g/mol
LogP4.61
Rot. Bonds2

About 5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192879) has the molecular formula C19H12ClF3N4O and a molecular weight of 404.78 g/mol. Its IUPAC name is 5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID130192879
Molecular FormulaC19H12ClF3N4O
Molecular Weight404.78 g/mol
Exact Mass404.07
IUPAC Name5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESNc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C19H12ClF3N4O/c20-12-5-1-11(2-6-12)16-17(19(21,22)23)26-27-15(28)9-14(25-18(16)27)10-3-7-13(24)8-4-10/h1-9,26H,24H2
InChIKeyIRHXBOFLEDHZHK-UHFFFAOYSA-N
XLogP4.61
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192879) is 5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Nc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccc(Cl)cc4)c3n2)cc1.
What is the InChIKey of 5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IRHXBOFLEDHZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O/c20-12-5-1-11(2-6-12)16-17(19(21,22)23)26-27-15(28)9-14(25-18(16)27)10-3-7-13(24)8-4-10/h1-9,26H,24H2.
What are the key properties of 5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 404.78 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).