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

C24H14ClF3N4O — CID 130192913

IUPAC3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc(-c3cccnc3)cc2)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C24H14ClF3N4O/c25-18-9-7-16(8-10-18)21-22(24(26,27)28)31-32-20(33)12-19(30-23(21)32)15-5-3-14(4-6-15)17-2-1-11-29-13-17/h1-13,31H
InChIKeyBSAYIVKETVJMQD-UHFFFAOYSA-N
MW466.85 g/mol
LogP6.09
Rot. Bonds3

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

3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192913) has the molecular formula C24H14ClF3N4O and a molecular weight of 466.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID130192913
Molecular FormulaC24H14ClF3N4O
Molecular Weight466.85 g/mol
Exact Mass466.08
IUPAC Name3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc(-c3cccnc3)cc2)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C24H14ClF3N4O/c25-18-9-7-16(8-10-18)21-22(24(26,27)28)31-32-20(33)12-19(30-23(21)32)15-5-3-14(4-6-15)17-2-1-11-29-13-17/h1-13,31H
InChIKeyBSAYIVKETVJMQD-UHFFFAOYSA-N
XLogP6.09
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.85
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192913) is 3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc(-c3cccnc3)cc2)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BSAYIVKETVJMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF3N4O/c25-18-9-7-16(8-10-18)21-22(24(26,27)28)31-32-20(33)12-19(30-23(21)32)15-5-3-14(4-6-15)17-2-1-11-29-13-17/h1-13,31H.
What are the key properties of 3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 466.85 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).