2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid

C18H20F3N3O3 — CID 120518031

IUPAC2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C18H20F3N3O3/c1-10(14-11(2)23-24(12(14)3)9-18(19,20)21)16(25)22-15(17(26)27)13-7-5-4-6-8-13/h4-8,10,15H,9H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyYREDWKMTHFFHKN-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.11
Rot. Bonds6

About 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid

2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid (PubChem CID 120518031) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid
PubChem CID120518031
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C18H20F3N3O3/c1-10(14-11(2)23-24(12(14)3)9-18(19,20)21)16(25)22-15(17(26)27)13-7-5-4-6-8-13/h4-8,10,15H,9H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyYREDWKMTHFFHKN-UHFFFAOYSA-N
XLogP3.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid
CID 120512131
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid
CID 120516046
N-but-3-en-2-yl-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
CID 75448260
cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid
CID 120675023
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(2-hydroxycyclohexyl)propanamide
CID 110000358
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(1-hydroxy-3-methylpentan-3-yl)propanamide
CID 110002601
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[2-(hydroxymethyl)cyclopentyl]propanamide
CID 75517638
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)propanamide
CID 154866899
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid
CID 120518218
3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid
CID 120528892
2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid
CID 63272364
3-[(1R)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea
CID 97342042

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid?
The IUPAC name of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid (CID 120518031) is 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid is Cc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid?
The InChIKey is YREDWKMTHFFHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-10(14-11(2)23-24(12(14)3)9-18(19,20)21)16(25)22-15(17(26)27)13-7-5-4-6-8-13/h4-8,10,15H,9H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid?
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid has a molecular weight of 383.37 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 120518031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).