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

C10H13F3N4O3 — CID 79801147

IUPAC3,3,3-trifluoro-2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
SMILESCn1nccc1CNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-9(7(18)19,10(11,12)13)16-8(20)14-5-6-3-4-15-17(6)2/h3-4H,5H2,1-2H3,(H,18,19)(H2,14,16,20)
InChIKeyIJLUVVLPRIGQSD-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.62
Rot. Bonds4

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

3,3,3-trifluoro-2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid (PubChem CID 79801147) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
PubChem CID79801147
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
SMILESCn1nccc1CNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-9(7(18)19,10(11,12)13)16-8(20)14-5-6-3-4-15-17(6)2/h3-4H,5H2,1-2H3,(H,18,19)(H2,14,16,20)
InChIKeyIJLUVVLPRIGQSD-UHFFFAOYSA-N
XLogP0.62
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid (CID 79801147) is 3,3,3-trifluoro-2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid is Cn1nccc1CNC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is IJLUVVLPRIGQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-9(7(18)19,10(11,12)13)16-8(20)14-5-6-3-4-15-17(6)2/h3-4H,5H2,1-2H3,(H,18,19)(H2,14,16,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 294.23 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 79801147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).