3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid

C10H14F3N3O3 — CID 114256089

IUPAC3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid
SMILESCOc1cc(CNCC(C(=O)O)C(F)(F)F)nn1C
InChIInChI=1S/C10H14F3N3O3/c1-16-8(19-2)3-6(15-16)4-14-5-7(9(17)18)10(11,12)13/h3,7,14H,4-5H2,1-2H3,(H,17,18)
InChIKeyDABJEWNHXSKYBM-UHFFFAOYSA-N
MW281.23 g/mol
LogP0.78
Rot. Bonds6

About 3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid (PubChem CID 114256089) has the molecular formula C10H14F3N3O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid
PubChem CID114256089
Molecular FormulaC10H14F3N3O3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Name3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid
SMILESCOc1cc(CNCC(C(=O)O)C(F)(F)F)nn1C
InChIInChI=1S/C10H14F3N3O3/c1-16-8(19-2)3-6(15-16)4-14-5-7(9(17)18)10(11,12)13/h3,7,14H,4-5H2,1-2H3,(H,17,18)
InChIKeyDABJEWNHXSKYBM-UHFFFAOYSA-N
XLogP0.78
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid with MolForge

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Related Compounds

Ethyl 3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 142042358
4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate
CID 170568139
[1-(2-Amino-2-methylpropyl)-3-(difluoromethyl)pyrazol-5-yl] formate
CID 177908239
tert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate
CID 178139610
1-[5-Methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 178139815
1-(3,3-difluorocyclopentyl)-N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]methanamine
CID 114255762
1,1,1-Trifluoro-3-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]propan-2-ol
CID 114255782
N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine
CID 114255784
N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 114255800
2,2,2-trifluoro-N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]acetamide
CID 130497701
1-[5-Methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine
CID 178139816
2-[5-methoxy-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-amine
CID 178201138

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid (CID 114256089) is 3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid is COc1cc(CNCC(C(=O)O)C(F)(F)F)nn1C.
What is the InChIKey of 3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid?
The InChIKey is DABJEWNHXSKYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3/c1-16-8(19-2)3-6(15-16)4-14-5-7(9(17)18)10(11,12)13/h3,7,14H,4-5H2,1-2H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid has a molecular weight of 281.23 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid is sourced from PubChem (CID 114256089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).