3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid

C14H11FN4O2 — CID 104729532

IUPAC3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid
SMILESCc1cc2c(Nc3ccc(C(=O)O)cc3F)nccn2n1
InChIInChI=1S/C14H11FN4O2/c1-8-6-12-13(16-4-5-19(12)18-8)17-11-3-2-9(14(20)21)7-10(11)15/h2-7H,1H3,(H,16,17)(H,20,21)
InChIKeyBUEOLOXYXGETOV-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.62
Rot. Bonds3

About 3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid

3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid (PubChem CID 104729532) has the molecular formula C14H11FN4O2 and a molecular weight of 286.27 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid
PubChem CID104729532
Molecular FormulaC14H11FN4O2
Molecular Weight286.27 g/mol
Exact Mass286.09
IUPAC Name3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid
SMILESCc1cc2c(Nc3ccc(C(=O)O)cc3F)nccn2n1
InChIInChI=1S/C14H11FN4O2/c1-8-6-12-13(16-4-5-19(12)18-8)17-11-3-2-9(14(20)21)7-10(11)15/h2-7H,1H3,(H,16,17)(H,20,21)
InChIKeyBUEOLOXYXGETOV-UHFFFAOYSA-N
XLogP2.62
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]methyl]benzoic acid
CID 104729300
N-(1,3-dimethylpyrazol-4-yl)-2-methylpyrazolo[1,5-a]pyrazin-4-amine
CID 102806017
2-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]acetic acid
CID 104729342
3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid
CID 104729560
4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid
CID 63187864
N,N-dimethyl-4-[[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]methyl]benzamide
CID 133489141
2-methyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine
CID 169141347
5-[[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]methyl]furan-2-carboxylic acid
CID 104729690
3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)oxybenzoic acid
CID 104733247
3-fluoro-4-(4-methylanilino)benzoic acid
CID 82294597
3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid
CID 102685977
N-(2,2-dimethylpropyl)-2-methylpyrazolo[1,5-a]pyrazin-4-amine
CID 104730931

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid (CID 104729532) is 3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid is Cc1cc2c(Nc3ccc(C(=O)O)cc3F)nccn2n1.
What is the InChIKey of 3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid?
The InChIKey is BUEOLOXYXGETOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2/c1-8-6-12-13(16-4-5-19(12)18-8)17-11-3-2-9(14(20)21)7-10(11)15/h2-7H,1H3,(H,16,17)(H,20,21).
What are the key properties of 3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid?
3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid has a molecular weight of 286.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid is sourced from PubChem (CID 104729532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).