(2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid

C17H18F3N3O3 — CID 119360282

IUPAC(2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
SMILESCc1c(C(=O)N[C@H](C(=O)O)C(C)C)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O3/c1-9(2)14(16(25)26)22-15(24)13-8-21-23(10(13)3)12-6-4-5-11(7-12)17(18,19)20/h4-9,14H,1-3H3,(H,22,24)(H,25,26)/t14-/m0/s1
InChIKeyYOPSAHFDTIGAAT-AWEZNQCLSA-N
MW369.34 g/mol
LogP3.04
Rot. Bonds5

About (2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid (PubChem CID 119360282) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
PubChem CID119360282
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name(2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
SMILESCc1c(C(=O)N[C@H](C(=O)O)C(C)C)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O3/c1-9(2)14(16(25)26)22-15(24)13-8-21-23(10(13)3)12-6-4-5-11(7-12)17(18,19)20/h4-9,14H,1-3H3,(H,22,24)(H,25,26)/t14-/m0/s1
InChIKeyYOPSAHFDTIGAAT-AWEZNQCLSA-N
XLogP3.04
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]pentanoic acid
CID 119212172
(2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 119244624
(2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119369395
N-[(2S)-1-aminopropan-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 120506039
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119170322
(2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119368921
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119384459
5-methyl-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 35257790
N-(3,5-difluorophenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18290570
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119384458
5-methyl-N-[4-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55788013

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid (CID 119360282) is (2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid is Cc1c(C(=O)N[C@H](C(=O)O)C(C)C)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid?
The InChIKey is YOPSAHFDTIGAAT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-9(2)14(16(25)26)22-15(24)13-8-21-23(10(13)3)12-6-4-5-11(7-12)17(18,19)20/h4-9,14H,1-3H3,(H,22,24)(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid has a molecular weight of 369.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119360282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).