3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid

C11H15F3N4O3 — CID 80684752

IUPAC3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid
SMILESCn1cc(CCNC(=O)NC(C)(C(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C11H15F3N4O3/c1-10(8(19)20,11(12,13)14)17-9(21)15-4-3-7-5-16-18(2)6-7/h5-6H,3-4H2,1-2H3,(H,19,20)(H2,15,17,21)
InChIKeyMVDHBKADOICKLY-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.67
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 80684752) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid
PubChem CID80684752
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid
SMILESCn1cc(CCNC(=O)NC(C)(C(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C11H15F3N4O3/c1-10(8(19)20,11(12,13)14)17-9(21)15-4-3-7-5-16-18(2)6-7/h5-6H,3-4H2,1-2H3,(H,19,20)(H2,15,17,21)
InChIKeyMVDHBKADOICKLY-UHFFFAOYSA-N
XLogP0.67
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid (CID 80684752) is 3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid is Cn1cc(CCNC(=O)NC(C)(C(=O)O)C(F)(F)F)cn1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is MVDHBKADOICKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-10(8(19)20,11(12,13)14)17-9(21)15-4-3-7-5-16-18(2)6-7/h5-6H,3-4H2,1-2H3,(H,19,20)(H2,15,17,21).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 308.26 g/mol, XLogP of 0.67, 5 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-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 80684752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).