4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid

C19H14N4O3S — CID 3512349

IUPAC4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C19H14N4O3S/c24-17-15-10-20-22-16(15)21-19(23(17)14-4-2-1-3-5-14)27-11-12-6-8-13(9-7-12)18(25)26/h1-10H,11H2,(H,20,22)(H,25,26)
InChIKeyUFBNCCNOJJUNGA-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.10
Rot. Bonds5

About 4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid

4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid (PubChem CID 3512349) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid
PubChem CID3512349
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC Name4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C19H14N4O3S/c24-17-15-10-20-22-16(15)21-19(23(17)14-4-2-1-3-5-14)27-11-12-6-8-13(9-7-12)18(25)26/h1-10H,11H2,(H,20,22)(H,25,26)
InChIKeyUFBNCCNOJJUNGA-UHFFFAOYSA-N
XLogP3.10
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857410
6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3530665
N-[(2R)-1-hydroxypropan-2-yl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 40612898
N-(2-hydroxypropyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 3319516
N-(2,6-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857416
N-(2-fluorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 20967201
5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4052973
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857409
N-(3-chlorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857433
N-(2,5-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857415
6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4070431
6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 50837017

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid (CID 3512349) is 4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of 4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid?
The InChIKey is UFBNCCNOJJUNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c24-17-15-10-20-22-16(15)21-19(23(17)14-4-2-1-3-5-14)27-11-12-6-8-13(9-7-12)18(25)26/h1-10H,11H2,(H,20,22)(H,25,26).
What are the key properties of 4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid?
4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid has a molecular weight of 378.41 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 3512349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).