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

C13H9ClN4O2 — CID 104729560

IUPAC3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2nccn3nccc23)c(Cl)c1
InChIInChI=1S/C13H9ClN4O2/c14-9-7-8(13(19)20)1-2-10(9)17-12-11-3-4-16-18(11)6-5-15-12/h1-7H,(H,15,17)(H,19,20)
InChIKeyVGDAVYSAIWMCOI-UHFFFAOYSA-N
MW288.69 g/mol
LogP2.82
Rot. Bonds3

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

3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid (PubChem CID 104729560) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid
PubChem CID104729560
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2nccn3nccc23)c(Cl)c1
InChIInChI=1S/C13H9ClN4O2/c14-9-7-8(13(19)20)1-2-10(9)17-12-11-3-4-16-18(11)6-5-15-12/h1-7H,(H,15,17)(H,19,20)
InChIKeyVGDAVYSAIWMCOI-UHFFFAOYSA-N
XLogP2.82
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid
CID 104729459
3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid
CID 107056434
3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid
CID 104729385
2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid
CID 104729535
3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid
CID 104729532
2-pyrazolo[1,5-a]pyrazin-4-yl-1,3-dihydroisoindole-5-carboxylic acid
CID 104729800
3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid
CID 80757990
3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
CID 107542995
5-chloro-6-(2-chloro-4-methylanilino)pyridine-3-carboxylic acid
CID 28967987
5-chloro-6-(2-chloro-4-iodoanilino)pyridine-3-carboxylic acid
CID 107607031
3-(pyrazolo[1,5-a]pyrazin-4-ylamino)oxolane-3-carboxylic acid
CID 104729597
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid (CID 104729560) is 3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid is O=C(O)c1ccc(Nc2nccn3nccc23)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid?
The InChIKey is VGDAVYSAIWMCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c14-9-7-8(13(19)20)1-2-10(9)17-12-11-3-4-16-18(11)6-5-15-12/h1-7H,(H,15,17)(H,19,20).
What are the key properties of 3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid?
3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid has a molecular weight of 288.69 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid is sourced from PubChem (CID 104729560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).