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

C17H18F3N3O3 — CID 119200825

IUPAC2-methyl-2-[methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid
SMILESCc1c(C(=O)N(C)C(C)(C)C(=O)O)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O3/c1-10-13(14(24)22(4)16(2,3)15(25)26)9-21-23(10)12-7-5-6-11(8-12)17(18,19)20/h5-9H,1-4H3,(H,25,26)
InChIKeyLYXSWVTYZIUFFZ-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.13
Rot. Bonds4

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

2-methyl-2-[methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 119200825) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid
PubChem CID119200825
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name2-methyl-2-[methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid
SMILESCc1c(C(=O)N(C)C(C)(C)C(=O)O)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O3/c1-10-13(14(24)22(4)16(2,3)15(25)26)9-21-23(10)12-7-5-6-11(8-12)17(18,19)20/h5-9H,1-4H3,(H,25,26)
InChIKeyLYXSWVTYZIUFFZ-UHFFFAOYSA-N
XLogP3.13
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-5-methyl-N-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55513631
N-cyclohexyl-N-cyclopropyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 47024593
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
N-[(4-fluorophenyl)methyl]-N,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 30766739
N-[[4-(dimethylamino)phenyl]methyl]-N,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 30767127
N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 71908614
N-(1-ethylpiperidin-4-yl)-N,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 86989029
N,5-dimethyl-N-[(3R)-pyrrolidin-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 124613785
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119384459
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 36746441
(2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 119244624

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 119200825) is 2-methyl-2-[methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid is Cc1c(C(=O)N(C)C(C)(C)C(=O)O)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-2-[methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid?
The InChIKey is LYXSWVTYZIUFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-10-13(14(24)22(4)16(2,3)15(25)26)9-21-23(10)12-7-5-6-11(8-12)17(18,19)20/h5-9H,1-4H3,(H,25,26).
What are the key properties of 2-methyl-2-[methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid?
2-methyl-2-[methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 369.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119200825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).