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

C20H13ClF3N3O — CID 1298403

IUPAC5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(Cc2ccccc2)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C20H13ClF3N3O/c21-14-8-6-13(7-9-14)17-18(20(22,23)24)26-27-16(28)11-15(25-19(17)27)10-12-4-2-1-3-5-12/h1-9,11,26H,10H2
InChIKeyDFJOSEDRGILYAK-UHFFFAOYSA-N
MW403.79 g/mol
LogP4.95
Rot. Bonds3

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

5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 1298403) has the molecular formula C20H13ClF3N3O and a molecular weight of 403.79 g/mol. Its IUPAC name is 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID1298403
Molecular FormulaC20H13ClF3N3O
Molecular Weight403.79 g/mol
Exact Mass403.07
IUPAC Name5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(Cc2ccccc2)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C20H13ClF3N3O/c21-14-8-6-13(7-9-14)17-18(20(22,23)24)26-27-16(28)11-15(25-19(17)27)10-12-4-2-1-3-5-12/h1-9,11,26H,10H2
InChIKeyDFJOSEDRGILYAK-UHFFFAOYSA-N
XLogP4.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 1298403) is 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(Cc2ccccc2)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DFJOSEDRGILYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O/c21-14-8-6-13(7-9-14)17-18(20(22,23)24)26-27-16(28)11-15(25-19(17)27)10-12-4-2-1-3-5-12/h1-9,11,26H,10H2.
What are the key properties of 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 403.79 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 1298403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).