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

C11H14F3N3O3 — CID 166178585

IUPAC2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCc1nn(C)cc1C(=O)NC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C11H14F3N3O3/c1-3-7-6(5-17(2)16-7)9(18)15-8(10(19)20)4-11(12,13)14/h5,8H,3-4H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyLJTONMBNNNHBNX-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.12
Rot. Bonds5

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

2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-4,4,4-trifluorobutanoic acid (PubChem CID 166178585) 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]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-4,4,4-trifluorobutanoic acid
PubChem CID166178585
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCc1nn(C)cc1C(=O)NC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C11H14F3N3O3/c1-3-7-6(5-17(2)16-7)9(18)15-8(10(19)20)4-11(12,13)14/h5,8H,3-4H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyLJTONMBNNNHBNX-UHFFFAOYSA-N
XLogP1.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-4,4,4-trifluorobutanoic acid (CID 166178585) is 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-4,4,4-trifluorobutanoic acid is CCc1nn(C)cc1C(=O)NC(CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is LJTONMBNNNHBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-3-7-6(5-17(2)16-7)9(18)15-8(10(19)20)4-11(12,13)14/h5,8H,3-4H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-4,4,4-trifluorobutanoic acid?
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 293.25 g/mol, XLogP of 1.12, 5 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]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 166178585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).