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

C20H12Cl2F3N3O — CID 130192953

IUPAC5-benzyl-3-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(Cc2ccccc2)nc2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C20H12Cl2F3N3O/c21-14-7-6-12(9-15(14)22)17-18(20(23,24)25)27-28-16(29)10-13(26-19(17)28)8-11-4-2-1-3-5-11/h1-7,9-10,27H,8H2
InChIKeyAHGCRGVFOOZJGR-UHFFFAOYSA-N
MW438.24 g/mol
LogP5.61
Rot. Bonds3

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

5-benzyl-3-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192953) has the molecular formula C20H12Cl2F3N3O and a molecular weight of 438.24 g/mol. Its IUPAC name is 5-benzyl-3-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-benzyl-3-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID130192953
Molecular FormulaC20H12Cl2F3N3O
Molecular Weight438.24 g/mol
Exact Mass437.03
IUPAC Name5-benzyl-3-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(Cc2ccccc2)nc2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C20H12Cl2F3N3O/c21-14-7-6-12(9-15(14)22)17-18(20(23,24)25)27-28-16(29)10-13(26-19(17)28)8-11-4-2-1-3-5-11/h1-7,9-10,27H,8H2
InChIKeyAHGCRGVFOOZJGR-UHFFFAOYSA-N
XLogP5.61
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.24
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-benzyl-3-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192953) is 5-benzyl-3-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-benzyl-3-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-benzyl-3-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(Cc2ccccc2)nc2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 5-benzyl-3-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AHGCRGVFOOZJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3N3O/c21-14-7-6-12(9-15(14)22)17-18(20(23,24)25)27-28-16(29)10-13(26-19(17)28)8-11-4-2-1-3-5-11/h1-7,9-10,27H,8H2.
What are the key properties of 5-benzyl-3-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-benzyl-3-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 438.24 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).