2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine

C19H10F13N3 — CID 17132278

IUPAC2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nc(-c3ccccc3)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2n1
InChIInChI=1S/C19H10F13N3/c1-9-7-13-33-11(10-5-3-2-4-6-10)8-12(35(13)34-9)14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h2-8H,1H3
InChIKeySVVDGGCTHZQHKG-UHFFFAOYSA-N
MW527.28 g/mol
LogP6.90
Rot. Bonds6

About 2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine

2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 17132278) has the molecular formula C19H10F13N3 and a molecular weight of 527.28 g/mol. Its IUPAC name is 2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine
PubChem CID17132278
Molecular FormulaC19H10F13N3
Molecular Weight527.28 g/mol
Exact Mass527.07
IUPAC Name2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nc(-c3ccccc3)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2n1
InChIInChI=1S/C19H10F13N3/c1-9-7-13-33-11(10-5-3-2-4-6-10)8-12(35(13)34-9)14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h2-8H,1H3
InChIKeySVVDGGCTHZQHKG-UHFFFAOYSA-N
XLogP6.90
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.28
LogP ≤ 56.90
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 2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine (CID 17132278) is 2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine is Cc1cc2nc(-c3ccccc3)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2n1.
What is the InChIKey of 2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is SVVDGGCTHZQHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F13N3/c1-9-7-13-33-11(10-5-3-2-4-6-10)8-12(35(13)34-9)14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h2-8H,1H3.
What are the key properties of 2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine?
2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 527.28 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 17132278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).