2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide

C21H19F3N4O3 — CID 140519730

IUPAC2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
SMILESCC(C(N)=O)N(C(=O)Cc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C21H19F3N4O3/c1-13(20(25)30)28(18-12-17(26-27-18)15-5-3-2-4-6-15)19(29)11-14-7-9-16(10-8-14)31-21(22,23)24/h2-10,12-13H,11H2,1H3,(H2,25,30)(H,26,27)
InChIKeyWTDIXFSWPFVPGY-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.42
Rot. Bonds7

About 2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide

2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide (PubChem CID 140519730) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
PubChem CID140519730
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
SMILESCC(C(N)=O)N(C(=O)Cc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C21H19F3N4O3/c1-13(20(25)30)28(18-12-17(26-27-18)15-5-3-2-4-6-15)19(29)11-14-7-9-16(10-8-14)31-21(22,23)24/h2-10,12-13H,11H2,1H3,(H2,25,30)(H,26,27)
InChIKeyWTDIXFSWPFVPGY-UHFFFAOYSA-N
XLogP3.42
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
N-(1-aminopropan-2-yl)-N-methyl-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 119585098
(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
CID 119361872
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
2-[N-(trifluoromethoxy)anilino]propanamide
CID 19828057
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-(trifluoromethoxy)benzoate
CID 8661680

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
The IUPAC name of 2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide (CID 140519730) is 2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide.
What is the SMILES notation for 2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
The canonical SMILES for 2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide is CC(C(N)=O)N(C(=O)Cc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccccc2)[nH]n1.
What is the InChIKey of 2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
The InChIKey is WTDIXFSWPFVPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-13(20(25)30)28(18-12-17(26-27-18)15-5-3-2-4-6-15)19(29)11-14-7-9-16(10-8-14)31-21(22,23)24/h2-10,12-13H,11H2,1H3,(H2,25,30)(H,26,27).
What are the key properties of 2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide has a molecular weight of 432.40 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1H-pyrazol-3-yl)-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide is sourced from PubChem (CID 140519730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).