2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid

C14H12N4O3 — CID 104825110

IUPAC2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid
SMILESNc1cccc(Cn2ccn3nccc3c2=O)c1C(=O)O
InChIInChI=1S/C14H12N4O3/c15-10-3-1-2-9(12(10)14(20)21)8-17-6-7-18-11(13(17)19)4-5-16-18/h1-7H,8,15H2,(H,20,21)
InChIKeyDBVLFPLTZQEKPZ-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.82
Rot. Bonds3

About 2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid

2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid (PubChem CID 104825110) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid
PubChem CID104825110
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid
SMILESNc1cccc(Cn2ccn3nccc3c2=O)c1C(=O)O
InChIInChI=1S/C14H12N4O3/c15-10-3-1-2-9(12(10)14(20)21)8-17-6-7-18-11(13(17)19)4-5-16-18/h1-7H,8,15H2,(H,20,21)
InChIKeyDBVLFPLTZQEKPZ-UHFFFAOYSA-N
XLogP0.82
TPSA102.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid?
The IUPAC name of 2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid (CID 104825110) is 2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid is Nc1cccc(Cn2ccn3nccc3c2=O)c1C(=O)O.
What is the InChIKey of 2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid?
The InChIKey is DBVLFPLTZQEKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c15-10-3-1-2-9(12(10)14(20)21)8-17-6-7-18-11(13(17)19)4-5-16-18/h1-7H,8,15H2,(H,20,21).
What are the key properties of 2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid?
2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid has a molecular weight of 284.28 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid is sourced from PubChem (CID 104825110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).