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

C24H13Cl2F3N4O — CID 118545049

IUPAC3-(3,4-dichlorophenyl)-5-(3-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2cccc(-c3cccnc3)c2)nc2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C24H13Cl2F3N4O/c25-17-7-6-15(10-18(17)26)21-22(24(27,28)29)32-33-20(34)11-19(31-23(21)33)14-4-1-3-13(9-14)16-5-2-8-30-12-16/h1-12,32H
InChIKeyBYCSNIFJGLDSOW-UHFFFAOYSA-N
MW501.30 g/mol
LogP6.74
Rot. Bonds3

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

3-(3,4-dichlorophenyl)-5-(3-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 118545049) has the molecular formula C24H13Cl2F3N4O and a molecular weight of 501.30 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-(3-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5-(3-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID118545049
Molecular FormulaC24H13Cl2F3N4O
Molecular Weight501.30 g/mol
Exact Mass500.04
IUPAC Name3-(3,4-dichlorophenyl)-5-(3-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2cccc(-c3cccnc3)c2)nc2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C24H13Cl2F3N4O/c25-17-7-6-15(10-18(17)26)21-22(24(27,28)29)32-33-20(34)11-19(31-23(21)33)14-4-1-3-13(9-14)16-5-2-8-30-12-16/h1-12,32H
InChIKeyBYCSNIFJGLDSOW-UHFFFAOYSA-N
XLogP6.74
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.30
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-Dichlorobenzyl)-2-ethyl-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-ol
CID 71270836
3-(2,3-Dichlorobenzyl)-2-methoxy-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-ol
CID 71270723
3-(2-Methyl-3-(trifluoromethyl)benzyl)-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-ol
CID 71271965
3-(2,3-Dichlorobenzyl)-5-(pyridin-4-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-ol
CID 71272765
3-(3,4-dichlorophenyl)-5-(3-pyridin-3-ylphenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 156022990
5-(4-Chlorobenzylidene)-2-phenyl-3-(pyridin-3-yl)-1,2-dihydro-1,2,4-triazin-6(5H)-one (IVb)
CID 126963297
3-(4-chlorophenyl)-5-[3-(6-methylpyridin-3-yl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192822
3-(4-chlorophenyl)-5-[3-[6-(dimethylamino)pyridin-3-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192840
3-(4-chlorophenyl)-2-methyl-5-(3-pyridin-3-ylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192843
2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192852
3-(4-chlorophenyl)-2-methyl-5-(3-pyridin-4-ylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192877
3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192913

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-(3-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-5-(3-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 118545049) is 3-(3,4-dichlorophenyl)-5-(3-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-(3-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5-(3-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2cccc(-c3cccnc3)c2)nc2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5-(3-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BYCSNIFJGLDSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl2F3N4O/c25-17-7-6-15(10-18(17)26)21-22(24(27,28)29)32-33-20(34)11-19(31-23(21)33)14-4-1-3-13(9-14)16-5-2-8-30-12-16/h1-12,32H.
What are the key properties of 3-(3,4-dichlorophenyl)-5-(3-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(3,4-dichlorophenyl)-5-(3-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 501.30 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5-(3-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118545049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).