3,3,3-trifluoro-2-[[(1-methylpyrazol-3-yl)amino]methyl]propanoic acid

C8H10F3N3O2 — CID 103256819

IUPAC3,3,3-trifluoro-2-[[(1-methylpyrazol-3-yl)amino]methyl]propanoic acid
SMILESCn1ccc(NCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c1-14-3-2-6(13-14)12-4-5(7(15)16)8(9,10)11/h2-3,5H,4H2,1H3,(H,12,13)(H,15,16)
InChIKeyZEOADEMBPZNRQJ-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.10
Rot. Bonds4

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

3,3,3-trifluoro-2-[[(1-methylpyrazol-3-yl)amino]methyl]propanoic acid (PubChem CID 103256819) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(1-methylpyrazol-3-yl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(1-methylpyrazol-3-yl)amino]methyl]propanoic acid
PubChem CID103256819
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name3,3,3-trifluoro-2-[[(1-methylpyrazol-3-yl)amino]methyl]propanoic acid
SMILESCn1ccc(NCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c1-14-3-2-6(13-14)12-4-5(7(15)16)8(9,10)11/h2-3,5H,4H2,1H3,(H,12,13)(H,15,16)
InChIKeyZEOADEMBPZNRQJ-UHFFFAOYSA-N
XLogP1.10
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(1-methylpyrazol-3-yl)amino]propan-2-ol
CID 106932300
1-[(2-methylpropan-2-yl)oxy]-3-[(1-methylpyrazol-3-yl)amino]propan-2-ol
CID 79778676
3,3-difluoro-N-(1-methylpyrazol-3-yl)propanamide
CID 177229835
2-methyl-2-[(1-methylpyrazol-3-yl)carbamoylamino]butanoic acid
CID 79801340
2-[4-[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]acetic acid
CID 103256802
2-[(1-methylpyrazol-3-yl)amino]ethanol
CID 23443606
2-methyl-4-[(1-methylpyrazol-3-yl)amino]butan-2-ol
CID 79779568
1-(2-methoxyethoxy)-3-[(1-methylpyrazol-3-yl)amino]propan-2-ol
CID 106990156
2-ethyl-N'-(1-methylpyrazol-3-yl)propane-1,3-diamine
CID 103568549
N-butan-2-yl-2-[(1-methylpyrazol-3-yl)amino]acetamide
CID 79779691
1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-3-amine;hydrochloride
CID 126967785
2-[(1-methylpyrazol-3-yl)amino]acetaldehyde
CID 91444715

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(1-methylpyrazol-3-yl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(1-methylpyrazol-3-yl)amino]methyl]propanoic acid (CID 103256819) is 3,3,3-trifluoro-2-[[(1-methylpyrazol-3-yl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(1-methylpyrazol-3-yl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(1-methylpyrazol-3-yl)amino]methyl]propanoic acid is Cn1ccc(NCC(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(1-methylpyrazol-3-yl)amino]methyl]propanoic acid?
The InChIKey is ZEOADEMBPZNRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-14-3-2-6(13-14)12-4-5(7(15)16)8(9,10)11/h2-3,5H,4H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[[(1-methylpyrazol-3-yl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(1-methylpyrazol-3-yl)amino]methyl]propanoic acid has a molecular weight of 237.18 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(1-methylpyrazol-3-yl)amino]methyl]propanoic acid is sourced from PubChem (CID 103256819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).