1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol

C21H13ClF3N3O — CID 89364026

IUPAC1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol
SMILESC=C(O)c1cc2nc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C21H13ClF3N3O/c1-12(29)17-11-20-26-18(13-2-6-15(7-3-13)21(23,24)25)10-19(28(20)27-17)14-4-8-16(22)9-5-14/h2-11,29H,1H2
InChIKeyUZIARMDWBFDPMS-UHFFFAOYSA-N
MW415.80 g/mol
LogP6.26
Rot. Bonds3

About 1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol

1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol (PubChem CID 89364026) has the molecular formula C21H13ClF3N3O and a molecular weight of 415.80 g/mol. Its IUPAC name is 1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol.

Molecular Properties

Compound Name1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol
PubChem CID89364026
Molecular FormulaC21H13ClF3N3O
Molecular Weight415.80 g/mol
Exact Mass415.07
IUPAC Name1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol
SMILESC=C(O)c1cc2nc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C21H13ClF3N3O/c1-12(29)17-11-20-26-18(13-2-6-15(7-3-13)21(23,24)25)10-19(28(20)27-17)14-4-8-16(22)9-5-14/h2-11,29H,1H2
InChIKeyUZIARMDWBFDPMS-UHFFFAOYSA-N
XLogP6.26
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.80
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol?
The IUPAC name of 1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol (CID 89364026) is 1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol.
What is the SMILES notation for 1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol?
The canonical SMILES for 1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol is C=C(O)c1cc2nc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(Cl)cc3)n2n1.
What is the InChIKey of 1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol?
The InChIKey is UZIARMDWBFDPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O/c1-12(29)17-11-20-26-18(13-2-6-15(7-3-13)21(23,24)25)10-19(28(20)27-17)14-4-8-16(22)9-5-14/h2-11,29H,1H2.
What are the key properties of 1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol?
1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol has a molecular weight of 415.80 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethenol is sourced from PubChem (CID 89364026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).