5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine

C19H16F7N3 — CID 3637923

IUPAC5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1cc(C(F)(F)C(F)(F)C(F)(F)F)n2nc(-c3ccccc3)cc2n1
InChIInChI=1S/C19H16F7N3/c1-16(2,3)13-10-14(17(20,21)18(22,23)19(24,25)26)29-15(27-13)9-12(28-29)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyRNWIQELODLHLDL-UHFFFAOYSA-N
MW419.34 g/mol
LogP5.98
Rot. Bonds3

About 5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine

5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine (PubChem CID 3637923) has the molecular formula C19H16F7N3 and a molecular weight of 419.34 g/mol. Its IUPAC name is 5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine
PubChem CID3637923
Molecular FormulaC19H16F7N3
Molecular Weight419.34 g/mol
Exact Mass419.12
IUPAC Name5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1cc(C(F)(F)C(F)(F)C(F)(F)F)n2nc(-c3ccccc3)cc2n1
InChIInChI=1S/C19H16F7N3/c1-16(2,3)13-10-14(17(20,21)18(22,23)19(24,25)26)29-15(27-13)9-12(28-29)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyRNWIQELODLHLDL-UHFFFAOYSA-N
XLogP5.98
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.34
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine (CID 3637923) is 5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine is CC(C)(C)c1cc(C(F)(F)C(F)(F)C(F)(F)F)n2nc(-c3ccccc3)cc2n1.
What is the InChIKey of 5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is RNWIQELODLHLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F7N3/c1-16(2,3)13-10-14(17(20,21)18(22,23)19(24,25)26)29-15(27-13)9-12(28-29)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of 5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 419.34 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3637923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).