5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine

C15H16F3N7 — CID 72850565

IUPAC5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine
SMILESCc1cc(C(F)(F)F)n(CC(C)Cn2cc(-c3cncnc3)nn2)n1
InChIInChI=1S/C15H16F3N7/c1-10(7-25-14(15(16,17)18)3-11(2)22-25)6-24-8-13(21-23-24)12-4-19-9-20-5-12/h3-5,8-10H,6-7H2,1-2H3
InChIKeyCTSQWCCECDXUOG-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.60
Rot. Bonds5

About 5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine

5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine (PubChem CID 72850565) has the molecular formula C15H16F3N7 and a molecular weight of 351.34 g/mol. Its IUPAC name is 5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine.

Molecular Properties

Compound Name5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine
PubChem CID72850565
Molecular FormulaC15H16F3N7
Molecular Weight351.34 g/mol
Exact Mass351.14
IUPAC Name5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine
SMILESCc1cc(C(F)(F)F)n(CC(C)Cn2cc(-c3cncnc3)nn2)n1
InChIInChI=1S/C15H16F3N7/c1-10(7-25-14(15(16,17)18)3-11(2)22-25)6-24-8-13(21-23-24)12-4-19-9-20-5-12/h3-5,8-10H,6-7H2,1-2H3
InChIKeyCTSQWCCECDXUOG-UHFFFAOYSA-N
XLogP2.60
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine?
The IUPAC name of 5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine (CID 72850565) is 5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine.
What is the SMILES notation for 5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine?
The canonical SMILES for 5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine is Cc1cc(C(F)(F)F)n(CC(C)Cn2cc(-c3cncnc3)nn2)n1.
What is the InChIKey of 5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine?
The InChIKey is CTSQWCCECDXUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N7/c1-10(7-25-14(15(16,17)18)3-11(2)22-25)6-24-8-13(21-23-24)12-4-19-9-20-5-12/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine?
5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine has a molecular weight of 351.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazol-4-yl]pyrimidine is sourced from PubChem (CID 72850565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).