2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H16F3N3O2 — CID 79792007

IUPAC2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCn1nc(C)cc1CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-4-17-8(5-7(2)16-17)6-15-10(3,9(18)19)11(12,13)14/h5,15H,4,6H2,1-3H3,(H,18,19)
InChIKeyQTTLBXHHDLPVBV-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.71
Rot. Bonds5

About 2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79792007) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79792007
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCn1nc(C)cc1CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-4-17-8(5-7(2)16-17)6-15-10(3,9(18)19)11(12,13)14/h5,15H,4,6H2,1-3H3,(H,18,19)
InChIKeyQTTLBXHHDLPVBV-UHFFFAOYSA-N
XLogP1.71
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79792007) is 2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CCn1nc(C)cc1CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is QTTLBXHHDLPVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-4-17-8(5-7(2)16-17)6-15-10(3,9(18)19)11(12,13)14/h5,15H,4,6H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 279.26 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79792007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).