4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide

C16H15F3N6O2 — CID 36580442

IUPAC4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C16H15F3N6O2/c17-16(18,19)14-21-15(23-22-14)20-12(26)6-7-13(27)25-9-8-11(24-25)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,20,21,22,23,26)
InChIKeyRURONPYQBZEVBY-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.18
Rot. Bonds5

About 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide

4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide (PubChem CID 36580442) has the molecular formula C16H15F3N6O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide.

Molecular Properties

Compound Name4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
PubChem CID36580442
Molecular FormulaC16H15F3N6O2
Molecular Weight380.33 g/mol
Exact Mass380.12
IUPAC Name4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C16H15F3N6O2/c17-16(18,19)14-21-15(23-22-14)20-12(26)6-7-13(27)25-9-8-11(24-25)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,20,21,22,23,26)
InChIKeyRURONPYQBZEVBY-UHFFFAOYSA-N
XLogP2.18
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The IUPAC name of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide (CID 36580442) is 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide.
What is the SMILES notation for 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The canonical SMILES for 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The InChIKey is RURONPYQBZEVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2/c17-16(18,19)14-21-15(23-22-14)20-12(26)6-7-13(27)25-9-8-11(24-25)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,20,21,22,23,26).
What are the key properties of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide has a molecular weight of 380.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide is sourced from PubChem (CID 36580442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).