5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine

C17H15F3N4 — CID 29258824

IUPAC5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine
SMILESFC(F)(F)CCCn1ccc(-c2cccc(-c3cncnc3)c2)n1
InChIInChI=1S/C17H15F3N4/c18-17(19,20)6-2-7-24-8-5-16(23-24)14-4-1-3-13(9-14)15-10-21-12-22-11-15/h1,3-5,8-12H,2,6-7H2
InChIKeyAKWFUJHELLXUMH-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.35
Rot. Bonds5

About 5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine

5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine (PubChem CID 29258824) has the molecular formula C17H15F3N4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine
PubChem CID29258824
Molecular FormulaC17H15F3N4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine
SMILESFC(F)(F)CCCn1ccc(-c2cccc(-c3cncnc3)c2)n1
InChIInChI=1S/C17H15F3N4/c18-17(19,20)6-2-7-24-8-5-16(23-24)14-4-1-3-13(9-14)15-10-21-12-22-11-15/h1,3-5,8-12H,2,6-7H2
InChIKeyAKWFUJHELLXUMH-UHFFFAOYSA-N
XLogP4.35
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine?
The IUPAC name of 5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine (CID 29258824) is 5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine.
What is the SMILES notation for 5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine?
The canonical SMILES for 5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine is FC(F)(F)CCCn1ccc(-c2cccc(-c3cncnc3)c2)n1.
What is the InChIKey of 5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine?
The InChIKey is AKWFUJHELLXUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4/c18-17(19,20)6-2-7-24-8-5-16(23-24)14-4-1-3-13(9-14)15-10-21-12-22-11-15/h1,3-5,8-12H,2,6-7H2.
What are the key properties of 5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine?
5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine has a molecular weight of 332.33 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine is sourced from PubChem (CID 29258824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).