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

C20H13ClF3N3O2 — CID 67095677

IUPAC2-(4-chlorophenyl)-3-phenyl-5-(trifluoromethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COC(F)(F)F)nc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C20H13ClF3N3O2/c21-14-8-6-13(7-9-14)18-17(12-4-2-1-3-5-12)19-25-15(11-29-20(22,23)24)10-16(28)27(19)26-18/h1-10,26H,11H2
InChIKeyAXRNZBKXYARNJM-UHFFFAOYSA-N
MW419.79 g/mol
LogP5.05
Rot. Bonds4

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

2-(4-chlorophenyl)-3-phenyl-5-(trifluoromethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 67095677) has the molecular formula C20H13ClF3N3O2 and a molecular weight of 419.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-phenyl-5-(trifluoromethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-phenyl-5-(trifluoromethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID67095677
Molecular FormulaC20H13ClF3N3O2
Molecular Weight419.79 g/mol
Exact Mass419.06
IUPAC Name2-(4-chlorophenyl)-3-phenyl-5-(trifluoromethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COC(F)(F)F)nc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C20H13ClF3N3O2/c21-14-8-6-13(7-9-14)18-17(12-4-2-1-3-5-12)19-25-15(11-29-20(22,23)24)10-16(28)27(19)26-18/h1-10,26H,11H2
InChIKeyAXRNZBKXYARNJM-UHFFFAOYSA-N
XLogP5.05
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.79
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-phenyl-5-(trifluoromethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(4-chlorophenyl)-3-phenyl-5-(trifluoromethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 67095677) is 2-(4-chlorophenyl)-3-phenyl-5-(trifluoromethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-phenyl-5-(trifluoromethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-phenyl-5-(trifluoromethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(COC(F)(F)F)nc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)[nH]n12.
What is the InChIKey of 2-(4-chlorophenyl)-3-phenyl-5-(trifluoromethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AXRNZBKXYARNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O2/c21-14-8-6-13(7-9-14)18-17(12-4-2-1-3-5-12)19-25-15(11-29-20(22,23)24)10-16(28)27(19)26-18/h1-10,26H,11H2.
What are the key properties of 2-(4-chlorophenyl)-3-phenyl-5-(trifluoromethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-(4-chlorophenyl)-3-phenyl-5-(trifluoromethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 419.79 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-phenyl-5-(trifluoromethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 67095677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).