4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid

C14H10FN3O3 — CID 104735517

IUPAC4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(Cn2ccn3nccc3c2=O)c1
InChIInChI=1S/C14H10FN3O3/c15-11-2-1-9(14(20)21)7-10(11)8-17-5-6-18-12(13(17)19)3-4-16-18/h1-7H,8H2,(H,20,21)
InChIKeyBRLOQXXPFYNYGE-UHFFFAOYSA-N
MW287.25 g/mol
LogP1.38
Rot. Bonds3

About 4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid

4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid (PubChem CID 104735517) has the molecular formula C14H10FN3O3 and a molecular weight of 287.25 g/mol. Its IUPAC name is 4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid
PubChem CID104735517
Molecular FormulaC14H10FN3O3
Molecular Weight287.25 g/mol
Exact Mass287.07
IUPAC Name4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(Cn2ccn3nccc3c2=O)c1
InChIInChI=1S/C14H10FN3O3/c15-11-2-1-9(14(20)21)7-10(11)8-17-5-6-18-12(13(17)19)3-4-16-18/h1-7H,8H2,(H,20,21)
InChIKeyBRLOQXXPFYNYGE-UHFFFAOYSA-N
XLogP1.38
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid
CID 104735515
5-[(4-bromo-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 113446773
2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid
CID 104825110
3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide
CID 102666472
4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzohydrazide
CID 104735538
5-[(2-amino-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 104734485
5-methyl-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]furan-2-carbohydrazide
CID 104735546
3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid
CID 107452073
2,2-dimethyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)butanoic acid
CID 113446806
5-[2-(3,4-dimethylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 104735025
5-[2-(2,5-dichlorophenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 104735034
(E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid
CID 104734580

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid (CID 104735517) is 4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid is O=C(O)c1ccc(F)c(Cn2ccn3nccc3c2=O)c1.
What is the InChIKey of 4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid?
The InChIKey is BRLOQXXPFYNYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O3/c15-11-2-1-9(14(20)21)7-10(11)8-17-5-6-18-12(13(17)19)3-4-16-18/h1-7H,8H2,(H,20,21).
What are the key properties of 4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid?
4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid has a molecular weight of 287.25 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid is sourced from PubChem (CID 104735517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).