2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid

C16H18F3N3O2 — CID 122047080

IUPAC2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid
SMILESCC(CN(C)Cc1cn[nH]c1-c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C16H18F3N3O2/c1-10(15(23)24)8-22(2)9-12-7-20-21-14(12)11-3-5-13(6-4-11)16(17,18)19/h3-7,10H,8-9H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyUPBPVAWMCNQUGK-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.25
Rot. Bonds6

About 2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid

2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid (PubChem CID 122047080) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid
PubChem CID122047080
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid
SMILESCC(CN(C)Cc1cn[nH]c1-c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C16H18F3N3O2/c1-10(15(23)24)8-22(2)9-12-7-20-21-14(12)11-3-5-13(6-4-11)16(17,18)19/h3-7,10H,8-9H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyUPBPVAWMCNQUGK-UHFFFAOYSA-N
XLogP3.25
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 158645742
N-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120839609
2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid
CID 50963732
2-methoxy-2-[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]azetidin-3-yl]acetic acid
CID 166295176
2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid
CID 122036968
2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide
CID 90686967
1,1,1-trifluoro-3-[methyl-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]amino]propan-2-ol
CID 154758484
2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid
CID 82319389
2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
CID 65071606
5-(4-fluorophenyl)-4-(2-methylpropyl)-1H-pyrazole
CID 59743851
N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1-[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methanamine
CID 42196661

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid (CID 122047080) is 2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid is CC(CN(C)Cc1cn[nH]c1-c1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid?
The InChIKey is UPBPVAWMCNQUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-10(15(23)24)8-22(2)9-12-7-20-21-14(12)11-3-5-13(6-4-11)16(17,18)19/h3-7,10H,8-9H2,1-2H3,(H,20,21)(H,23,24).
What are the key properties of 2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid?
2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid has a molecular weight of 341.33 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 122047080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).