3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid

C9H11F3N4O3 — CID 79801050

IUPAC3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCc1cn[nH]c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3N4O3/c1-8(6(17)18,9(10,11)12)16-7(19)13-2-5-3-14-15-4-5/h3-4H,2H2,1H3,(H,14,15)(H,17,18)(H2,13,16,19)
InChIKeyHECGDPBDXTZDGN-UHFFFAOYSA-N
MW280.21 g/mol
LogP0.61
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid (PubChem CID 79801050) has the molecular formula C9H11F3N4O3 and a molecular weight of 280.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid
PubChem CID79801050
Molecular FormulaC9H11F3N4O3
Molecular Weight280.21 g/mol
Exact Mass280.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCc1cn[nH]c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3N4O3/c1-8(6(17)18,9(10,11)12)16-7(19)13-2-5-3-14-15-4-5/h3-4H,2H2,1H3,(H,14,15)(H,17,18)(H2,13,16,19)
InChIKeyHECGDPBDXTZDGN-UHFFFAOYSA-N
XLogP0.61
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid (CID 79801050) is 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid is CC(NC(=O)NCc1cn[nH]c1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is HECGDPBDXTZDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3/c1-8(6(17)18,9(10,11)12)16-7(19)13-2-5-3-14-15-4-5/h3-4H,2H2,1H3,(H,14,15)(H,17,18)(H2,13,16,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 280.21 g/mol, XLogP of 0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 79801050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).