N-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide

C16H15F6N3O2 — CID 546024

IUPACN-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide
SMILESCCC(=O)NC(c1c(C)[nH]n(-c2ccccc2)c1=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H15F6N3O2/c1-3-11(26)23-14(15(17,18)19,16(20,21)22)12-9(2)24-25(13(12)27)10-7-5-4-6-8-10/h4-8,24H,3H2,1-2H3,(H,23,26)
InChIKeyGYBIWYVOFDBTCV-UHFFFAOYSA-N
MW395.30 g/mol
LogP3.32
Rot. Bonds4

About N-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide

N-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide (PubChem CID 546024) has the molecular formula C16H15F6N3O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is N-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide.

Molecular Properties

Compound NameN-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide
PubChem CID546024
Molecular FormulaC16H15F6N3O2
Molecular Weight395.30 g/mol
Exact Mass395.11
IUPAC NameN-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide
SMILESCCC(=O)NC(c1c(C)[nH]n(-c2ccccc2)c1=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H15F6N3O2/c1-3-11(26)23-14(15(17,18)19,16(20,21)22)12-9(2)24-25(13(12)27)10-7-5-4-6-8-10/h4-8,24H,3H2,1-2H3,(H,23,26)
InChIKeyGYBIWYVOFDBTCV-UHFFFAOYSA-N
XLogP3.32
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide?
The IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide (CID 546024) is N-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide.
What is the SMILES notation for N-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide?
The canonical SMILES for N-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide is CCC(=O)NC(c1c(C)[nH]n(-c2ccccc2)c1=O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide?
The InChIKey is GYBIWYVOFDBTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6N3O2/c1-3-11(26)23-14(15(17,18)19,16(20,21)22)12-9(2)24-25(13(12)27)10-7-5-4-6-8-10/h4-8,24H,3H2,1-2H3,(H,23,26).
What are the key properties of N-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide?
N-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide has a molecular weight of 395.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,1,3,3,3-hexafluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propan-2-yl]propanamide is sourced from PubChem (CID 546024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).