4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid

C20H16N4O2S — CID 2000454

IUPAC4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C20H16N4O2S/c25-20(26)16-8-6-15(7-9-16)12-27-19-17-10-23-24(18(17)21-13-22-19)11-14-4-2-1-3-5-14/h1-10,13H,11-12H2,(H,25,26)
InChIKeyMLVCHXCLGWMRSV-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.87
Rot. Bonds6

About 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid

4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid (PubChem CID 2000454) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid
PubChem CID2000454
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C20H16N4O2S/c25-20(26)16-8-6-15(7-9-16)12-27-19-17-10-23-24(18(17)21-13-22-19)11-14-4-2-1-3-5-14/h1-10,13H,11-12H2,(H,25,26)
InChIKeyMLVCHXCLGWMRSV-UHFFFAOYSA-N
XLogP3.87
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid (CID 2000454) is 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1.
What is the InChIKey of 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid?
The InChIKey is MLVCHXCLGWMRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c25-20(26)16-8-6-15(7-9-16)12-27-19-17-10-23-24(18(17)21-13-22-19)11-14-4-2-1-3-5-14/h1-10,13H,11-12H2,(H,25,26).
What are the key properties of 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid?
4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid has a molecular weight of 376.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 2000454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).