3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C10H12F3N3O5 — CID 167881120

IUPAC3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(CO)Nc1nccnc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H11N3O3.C2HF3O2/c1-5(4-12)11-7-6(8(13)14)9-2-3-10-7;3-2(4,5)1(6)7/h2-3,5,12H,4H2,1H3,(H,10,11)(H,13,14);(H,6,7)
InChIKeyZZELZSZQSLPSLG-UHFFFAOYSA-N
MW311.22 g/mol
LogP0.60
Rot. Bonds4

About 3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid

3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167881120) has the molecular formula C10H12F3N3O5 and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167881120
Molecular FormulaC10H12F3N3O5
Molecular Weight311.22 g/mol
Exact Mass311.07
IUPAC Name3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(CO)Nc1nccnc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H11N3O3.C2HF3O2/c1-5(4-12)11-7-6(8(13)14)9-2-3-10-7;3-2(4,5)1(6)7/h2-3,5,12H,4H2,1H3,(H,10,11)(H,13,14);(H,6,7)
InChIKeyZZELZSZQSLPSLG-UHFFFAOYSA-N
XLogP0.60
TPSA132.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167881120) is 3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(CO)Nc1nccnc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZZELZSZQSLPSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3.C2HF3O2/c1-5(4-12)11-7-6(8(13)14)9-2-3-10-7;3-2(4,5)1(6)7/h2-3,5,12H,4H2,1H3,(H,10,11)(H,13,14);(H,6,7).
What are the key properties of 3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 311.22 g/mol, XLogP of 0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropan-2-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167881120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).