4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid

C12H8N4O3 — CID 137035318

IUPAC4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2ncc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C12H8N4O3/c17-11-9-5-15-16(10(9)13-6-14-11)8-3-1-7(2-4-8)12(18)19/h1-6H,(H,18,19)(H,13,14,17)
InChIKeyGGVSBKUCNKNNIT-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.81
Rot. Bonds2

About 4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid

4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid (PubChem CID 137035318) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid
PubChem CID137035318
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2ncc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C12H8N4O3/c17-11-9-5-15-16(10(9)13-6-14-11)8-3-1-7(2-4-8)12(18)19/h1-6H,(H,18,19)(H,13,14,17)
InChIKeyGGVSBKUCNKNNIT-UHFFFAOYSA-N
XLogP0.81
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoic acid
CID 3239547
4-[(2-Methyl-3-oxo-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)amino]benzoic acid
CID 44448360
ethyl 5-amino-1-[4-(ethoxycarbonyl)phenyl]-1H-pyrazole-4-carboxylate
CID 975290
4-(5-Amino-4-phenyl-1-pyrazolyl)benzoic acid
CID 1302358
Ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-5-YL]benzoate
CID 5307961
4-(5-amino-4-cyano-1H-pyrazol-1-yl)benzoic acid
CID 2451195
4-[4-Cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid
CID 59477537
4-(3-Benzamido-4-cyanopyrazol-1-yl)benzoic acid
CID 59477597
4-[4-Cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid
CID 59477900
4-(3-Acetamido-4-cyanopyrazol-1-yl)benzoic acid
CID 59477952
4-(3-amino-5,6-dihydropyrrolo[3,4-c]pyrazol-2(4H)-yl)benzoic acid
CID 7341289
4-[(2-Benzyl-4-oxo-pyrazolo[3,4-d][1,3]thiazin-6-yl)amino]benzoic acid
CID 375343

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid?
The IUPAC name of 4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid (CID 137035318) is 4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid?
The canonical SMILES for 4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid is O=C(O)c1ccc(-n2ncc3c(=O)[nH]cnc32)cc1.
What is the InChIKey of 4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid?
The InChIKey is GGVSBKUCNKNNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c17-11-9-5-15-16(10(9)13-6-14-11)8-3-1-7(2-4-8)12(18)19/h1-6H,(H,18,19)(H,13,14,17).
What are the key properties of 4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid?
4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid has a molecular weight of 256.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid is sourced from PubChem (CID 137035318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).