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

C19H22F3N3O3 — CID 120512131

IUPAC2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H22F3N3O3/c1-11(16-12(2)24-25(13(16)3)10-19(20,21)22)17(26)23-15(18(27)28)9-14-7-5-4-6-8-14/h4-8,11,15H,9-10H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyOJSNLBFHYGSXPN-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.98
Rot. Bonds7

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

2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid (PubChem CID 120512131) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid
PubChem CID120512131
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H22F3N3O3/c1-11(16-12(2)24-25(13(16)3)10-19(20,21)22)17(26)23-15(18(27)28)9-14-7-5-4-6-8-14/h4-8,11,15H,9-10H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyOJSNLBFHYGSXPN-UHFFFAOYSA-N
XLogP2.98
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid
CID 120675023
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
CID 119233623
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(1-hydroxy-3-methylpentan-3-yl)propanamide
CID 110002601
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
(2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
CID 54566496
2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 119223550
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid (CID 120512131) is 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid is Cc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid?
The InChIKey is OJSNLBFHYGSXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-11(16-12(2)24-25(13(16)3)10-19(20,21)22)17(26)23-15(18(27)28)9-14-7-5-4-6-8-14/h4-8,11,15H,9-10H2,1-3H3,(H,23,26)(H,27,28).
What are the key properties of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid?
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 397.40 g/mol, XLogP of 2.98, 7 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]-3-phenylpropanoic acid is sourced from PubChem (CID 120512131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).