2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H15F3N4O3 — CID 80685704

IUPAC2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1cc(CCNC(=O)N(CC(=O)O)CC(F)(F)F)cn1
InChIInChI=1S/C11H15F3N4O3/c1-17-5-8(4-16-17)2-3-15-10(21)18(6-9(19)20)7-11(12,13)14/h4-5H,2-3,6-7H2,1H3,(H,15,21)(H,19,20)
InChIKeyXOFTXTIJFOFULR-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.62
Rot. Bonds6

About 2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 80685704) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID80685704
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1cc(CCNC(=O)N(CC(=O)O)CC(F)(F)F)cn1
InChIInChI=1S/C11H15F3N4O3/c1-17-5-8(4-16-17)2-3-15-10(21)18(6-9(19)20)7-11(12,13)14/h4-5H,2-3,6-7H2,1H3,(H,15,21)(H,19,20)
InChIKeyXOFTXTIJFOFULR-UHFFFAOYSA-N
XLogP0.62
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 80685704) is 2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cn1cc(CCNC(=O)N(CC(=O)O)CC(F)(F)F)cn1.
What is the InChIKey of 2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is XOFTXTIJFOFULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-17-5-8(4-16-17)2-3-15-10(21)18(6-9(19)20)7-11(12,13)14/h4-5H,2-3,6-7H2,1H3,(H,15,21)(H,19,20).
What are the key properties of 2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 308.26 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 80685704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).