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

C14H12N4O2 — CID 104729459

IUPAC2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid
SMILESCc1cc(Nc2nccn3nccc23)ccc1C(=O)O
InChIInChI=1S/C14H12N4O2/c1-9-8-10(2-3-11(9)14(19)20)17-13-12-4-5-16-18(12)7-6-15-13/h2-8H,1H3,(H,15,17)(H,19,20)
InChIKeyLJOGOIWQKCRVFO-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.48
Rot. Bonds3

About 2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid

2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid (PubChem CID 104729459) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid
PubChem CID104729459
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid
SMILESCc1cc(Nc2nccn3nccc23)ccc1C(=O)O
InChIInChI=1S/C14H12N4O2/c1-9-8-10(2-3-11(9)14(19)20)17-13-12-4-5-16-18(12)7-6-15-13/h2-8H,1H3,(H,15,17)(H,19,20)
InChIKeyLJOGOIWQKCRVFO-UHFFFAOYSA-N
XLogP2.48
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid?
The IUPAC name of 2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid (CID 104729459) is 2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid.
What is the SMILES notation for 2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid?
The canonical SMILES for 2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid is Cc1cc(Nc2nccn3nccc23)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid?
The InChIKey is LJOGOIWQKCRVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-9-8-10(2-3-11(9)14(19)20)17-13-12-4-5-16-18(12)7-6-15-13/h2-8H,1H3,(H,15,17)(H,19,20).
What are the key properties of 2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid?
2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid has a molecular weight of 268.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid is sourced from PubChem (CID 104729459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).