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

C8H9F3N4O3 — CID 79801961

IUPAC3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)Nc1cn[nH]c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N4O3/c1-7(5(16)17,8(9,10)11)15-6(18)14-4-2-12-13-3-4/h2-3H,1H3,(H,12,13)(H,16,17)(H2,14,15,18)
InChIKeyNFBKTEXOUXPIOG-UHFFFAOYSA-N
MW266.18 g/mol
LogP0.94
Rot. Bonds3

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

3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid (PubChem CID 79801961) has the molecular formula C8H9F3N4O3 and a molecular weight of 266.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid
PubChem CID79801961
Molecular FormulaC8H9F3N4O3
Molecular Weight266.18 g/mol
Exact Mass266.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)Nc1cn[nH]c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N4O3/c1-7(5(16)17,8(9,10)11)15-6(18)14-4-2-12-13-3-4/h2-3H,1H3,(H,12,13)(H,16,17)(H2,14,15,18)
InChIKeyNFBKTEXOUXPIOG-UHFFFAOYSA-N
XLogP0.94
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 50.94
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-ylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid (CID 79801961) is 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid is CC(NC(=O)Nc1cn[nH]c1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid?
The InChIKey is NFBKTEXOUXPIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3/c1-7(5(16)17,8(9,10)11)15-6(18)14-4-2-12-13-3-4/h2-3H,1H3,(H,12,13)(H,16,17)(H2,14,15,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid has a molecular weight of 266.18 g/mol, XLogP of 0.94, 3 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-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 79801961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).