[4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C28H16F6N4O3 — CID 3111019

IUPAC[4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccc(OC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C28H16F6N4O3/c29-27(30,31)19-8-4-5-9-20(19)36-25(39)17-10-12-18(13-11-17)41-26(40)22-15-24-35-21(16-6-2-1-3-7-16)14-23(28(32,33)34)38(24)37-22/h1-15H,(H,36,39)
InChIKeyAMUORQYKGWLPHV-UHFFFAOYSA-N
MW570.45 g/mol
LogP6.91
Rot. Bonds5

About [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

[4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 3111019) has the molecular formula C28H16F6N4O3 and a molecular weight of 570.45 g/mol. Its IUPAC name is [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID3111019
Molecular FormulaC28H16F6N4O3
Molecular Weight570.45 g/mol
Exact Mass570.11
IUPAC Name[4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccc(OC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C28H16F6N4O3/c29-27(30,31)19-8-4-5-9-20(19)36-25(39)17-10-12-18(13-11-17)41-26(40)22-15-24-35-21(16-6-2-1-3-7-16)14-23(28(32,33)34)38(24)37-22/h1-15H,(H,36,39)
InChIKeyAMUORQYKGWLPHV-UHFFFAOYSA-N
XLogP6.91
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.45
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 3111019) is [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is O=C(Nc1ccccc1C(F)(F)F)c1ccc(OC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc1.
What is the InChIKey of [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is AMUORQYKGWLPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F6N4O3/c29-27(30,31)19-8-4-5-9-20(19)36-25(39)17-10-12-18(13-11-17)41-26(40)22-15-24-35-21(16-6-2-1-3-7-16)14-23(28(32,33)34)38(24)37-22/h1-15H,(H,36,39).
What are the key properties of [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
[4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 570.45 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 3111019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).