3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid

C14H12N4O2 — CID 104729385

IUPAC3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2nccn3nccc23)c1
InChIInChI=1S/C14H12N4O2/c19-14(20)11-3-1-2-10(8-11)9-16-13-12-4-5-17-18(12)7-6-15-13/h1-8H,9H2,(H,15,16)(H,19,20)
InChIKeyZYOAYXLNBIFKMZ-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.04
Rot. Bonds4

About 3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid

3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid (PubChem CID 104729385) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid
PubChem CID104729385
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2nccn3nccc23)c1
InChIInChI=1S/C14H12N4O2/c19-14(20)11-3-1-2-10(8-11)9-16-13-12-4-5-17-18(12)7-6-15-13/h1-8H,9H2,(H,15,16)(H,19,20)
InChIKeyZYOAYXLNBIFKMZ-UHFFFAOYSA-N
XLogP2.04
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid?
The IUPAC name of 3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid (CID 104729385) is 3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid is O=C(O)c1cccc(CNc2nccn3nccc23)c1.
What is the InChIKey of 3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid?
The InChIKey is ZYOAYXLNBIFKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c19-14(20)11-3-1-2-10(8-11)9-16-13-12-4-5-17-18(12)7-6-15-13/h1-8H,9H2,(H,15,16)(H,19,20).
What are the key properties of 3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid?
3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid has a molecular weight of 268.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid is sourced from PubChem (CID 104729385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).