3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid

C18H20F3N3O3 — CID 120528892

IUPAC3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C18H20F3N3O3/c1-11-14(12(2)24(23-11)10-18(19,20)21)8-16(25)22-9-15(17(26)27)13-6-4-3-5-7-13/h3-7,15H,8-10H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyPRLOWOUIHBPSHR-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.59
Rot. Bonds7

About 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid

3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid (PubChem CID 120528892) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid
PubChem CID120528892
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C18H20F3N3O3/c1-11-14(12(2)24(23-11)10-18(19,20)21)8-16(25)22-9-15(17(26)27)13-6-4-3-5-7-13/h3-7,15H,8-10H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyPRLOWOUIHBPSHR-UHFFFAOYSA-N
XLogP2.59
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid with MolForge

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Related Compounds

N-[2-(diethylamino)-2-phenylethyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 46446709
3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid
CID 120522821
3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-phenylpropanoic acid
CID 119254605
6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid
CID 120522589
2-phenyl-3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]propanoic acid
CID 120528796
3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid
CID 63074617
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 84594659
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(5-methyl-3-pyridinyl)methyl]acetamide
CID 75394845
N-[(2S)-2-hydroxy-2-phenylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 93033990
2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527131
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530603
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2R)-2-phenylbutyl]acetamide
CID 94815907

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid (CID 120528892) is 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid?
The InChIKey is PRLOWOUIHBPSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-11-14(12(2)24(23-11)10-18(19,20)21)8-16(25)22-9-15(17(26)27)13-6-4-3-5-7-13/h3-7,15H,8-10H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid?
3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid has a molecular weight of 383.37 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 120528892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).