2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate

C11H9F3N4O5 — CID 122164798

IUPAC2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate
SMILESNC(=O)c1[nH][n+](CC(=O)O)c2cnccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H8N4O3.C2HF3O2/c10-9(16)8-5-1-2-11-3-6(5)13(12-8)4-7(14)15;3-2(4,5)1(6)7/h1-3H,4H2,(H3,10,14,15,16);(H,6,7)
InChIKeyRAVOEISGEZRDBM-UHFFFAOYSA-N
MW334.21 g/mol
LogP-1.67
Rot. Bonds3

About 2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate

2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate (PubChem CID 122164798) has the molecular formula C11H9F3N4O5 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate
PubChem CID122164798
Molecular FormulaC11H9F3N4O5
Molecular Weight334.21 g/mol
Exact Mass334.05
IUPAC Name2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate
SMILESNC(=O)c1[nH][n+](CC(=O)O)c2cnccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H8N4O3.C2HF3O2/c10-9(16)8-5-1-2-11-3-6(5)13(12-8)4-7(14)15;3-2(4,5)1(6)7/h1-3H,4H2,(H3,10,14,15,16);(H,6,7)
InChIKeyRAVOEISGEZRDBM-UHFFFAOYSA-N
XLogP-1.67
TPSA153.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate?
The IUPAC name of 2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate (CID 122164798) is 2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate is NC(=O)c1[nH][n+](CC(=O)O)c2cnccc12.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate?
The InChIKey is RAVOEISGEZRDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3.C2HF3O2/c10-9(16)8-5-1-2-11-3-6(5)13(12-8)4-7(14)15;3-2(4,5)1(6)7/h1-3H,4H2,(H3,10,14,15,16);(H,6,7).
What are the key properties of 2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate?
2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate has a molecular weight of 334.21 g/mol, XLogP of -1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamoyl-2H-pyrazolo[3,4-c]pyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 122164798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).