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

C19H8ClF6N3O — CID 51357367

IUPAC3-(4-chlorophenyl)-2-(trifluoromethyl)-5-(2,4,5-trifluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2cc(F)c(F)cc2F)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C19H8ClF6N3O/c20-9-3-1-8(2-4-9)16-17(19(24,25)26)28-29-15(30)7-14(27-18(16)29)10-5-12(22)13(23)6-11(10)21/h1-7,28H
InChIKeyOPTCWDOIBQGLCZ-UHFFFAOYSA-N
MW443.73 g/mol
LogP5.45
Rot. Bonds2

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

3-(4-chlorophenyl)-2-(trifluoromethyl)-5-(2,4,5-trifluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 51357367) has the molecular formula C19H8ClF6N3O and a molecular weight of 443.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(trifluoromethyl)-5-(2,4,5-trifluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(trifluoromethyl)-5-(2,4,5-trifluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID51357367
Molecular FormulaC19H8ClF6N3O
Molecular Weight443.73 g/mol
Exact Mass443.03
IUPAC Name3-(4-chlorophenyl)-2-(trifluoromethyl)-5-(2,4,5-trifluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2cc(F)c(F)cc2F)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C19H8ClF6N3O/c20-9-3-1-8(2-4-9)16-17(19(24,25)26)28-29-15(30)7-14(27-18(16)29)10-5-12(22)13(23)6-11(10)21/h1-7,28H
InChIKeyOPTCWDOIBQGLCZ-UHFFFAOYSA-N
XLogP5.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.73
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(trifluoromethyl)-5-(2,4,5-trifluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-2-(trifluoromethyl)-5-(2,4,5-trifluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 51357367) is 3-(4-chlorophenyl)-2-(trifluoromethyl)-5-(2,4,5-trifluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(trifluoromethyl)-5-(2,4,5-trifluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-(trifluoromethyl)-5-(2,4,5-trifluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2cc(F)c(F)cc2F)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 3-(4-chlorophenyl)-2-(trifluoromethyl)-5-(2,4,5-trifluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OPTCWDOIBQGLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8ClF6N3O/c20-9-3-1-8(2-4-9)16-17(19(24,25)26)28-29-15(30)7-14(27-18(16)29)10-5-12(22)13(23)6-11(10)21/h1-7,28H.
What are the key properties of 3-(4-chlorophenyl)-2-(trifluoromethyl)-5-(2,4,5-trifluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-chlorophenyl)-2-(trifluoromethyl)-5-(2,4,5-trifluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 443.73 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(trifluoromethyl)-5-(2,4,5-trifluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 51357367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).