2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid

C18H20F3N3O3 — CID 119165926

IUPAC2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)n1ncc(C(=O)NC(Cc2ccccc2)C(=O)O)c1C(F)(F)F
InChIInChI=1S/C18H20F3N3O3/c1-17(2,3)24-14(18(19,20)21)12(10-22-24)15(25)23-13(16(26)27)9-11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyWVAVUEFDJLMKMJ-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.08
Rot. Bonds5

About 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid

2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 119165926) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID119165926
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)n1ncc(C(=O)NC(Cc2ccccc2)C(=O)O)c1C(F)(F)F
InChIInChI=1S/C18H20F3N3O3/c1-17(2,3)24-14(18(19,20)21)12(10-22-24)15(25)23-13(16(26)27)9-11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyWVAVUEFDJLMKMJ-UHFFFAOYSA-N
XLogP3.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58718049
(2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 58717776
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 97238123
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(trifluoromethyl)benzamide
CID 52766251
2-[(1-methylpyrazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 103116341
(2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 122050626
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366

Frequently Asked Questions

What is the IUPAC name of 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid (CID 119165926) is 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid is CC(C)(C)n1ncc(C(=O)NC(Cc2ccccc2)C(=O)O)c1C(F)(F)F.
What is the InChIKey of 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is WVAVUEFDJLMKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-17(2,3)24-14(18(19,20)21)12(10-22-24)15(25)23-13(16(26)27)9-11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid?
2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 383.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119165926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).