2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H14F3N3O3 — CID 102810259

IUPAC2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1nn(C)cc1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O3/c1-4-7-6(5-17(3)16-7)8(18)15-10(2,9(19)20)11(12,13)14/h5H,4H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyRUBXPGVMMSGYNN-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.12
Rot. Bonds4

About 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 102810259) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID102810259
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1nn(C)cc1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O3/c1-4-7-6(5-17(3)16-7)8(18)15-10(2,9(19)20)11(12,13)14/h5H,4H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyRUBXPGVMMSGYNN-UHFFFAOYSA-N
XLogP1.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 102810259) is 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCc1nn(C)cc1C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is RUBXPGVMMSGYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-4-7-6(5-17(3)16-7)8(18)15-10(2,9(19)20)11(12,13)14/h5H,4H2,1-3H3,(H,15,18)(H,19,20).
What are the key properties of 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 293.25 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 102810259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).