2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H14F3N3O3 — CID 79796311

IUPAC2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1n[nH]c(C)c1CC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O3/c1-5-7(6(2)17-16-5)4-8(18)15-10(3,9(19)20)11(12,13)14/h4H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyPERYBEZAVUMFJH-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.09
Rot. Bonds4

About 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79796311) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79796311
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1n[nH]c(C)c1CC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O3/c1-5-7(6(2)17-16-5)4-8(18)15-10(3,9(19)20)11(12,13)14/h4H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyPERYBEZAVUMFJH-UHFFFAOYSA-N
XLogP1.09
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79796311) is 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is Cc1n[nH]c(C)c1CC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is PERYBEZAVUMFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-5-7(6(2)17-16-5)4-8(18)15-10(3,9(19)20)11(12,13)14/h4H2,1-3H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 293.25 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79796311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).