2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid

C19H13BrN4O3S — CID 981640

IUPAC2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H13BrN4O3S/c20-12-6-8-13(9-7-12)23-18(27)15-10-21-24(14-4-2-1-3-5-14)17(15)22-19(23)28-11-16(25)26/h1-10H,11H2,(H,25,26)
InChIKeyLNLKXFXRDLLYRM-UHFFFAOYSA-N
MW457.31 g/mol
LogP3.51
Rot. Bonds5

About 2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid

2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid (PubChem CID 981640) has the molecular formula C19H13BrN4O3S and a molecular weight of 457.31 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid
PubChem CID981640
Molecular FormulaC19H13BrN4O3S
Molecular Weight457.31 g/mol
Exact Mass455.99
IUPAC Name2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H13BrN4O3S/c20-12-6-8-13(9-7-12)23-18(27)15-10-21-24(14-4-2-1-3-5-14)17(15)22-19(23)28-11-16(25)26/h1-10H,11H2,(H,25,26)
InChIKeyLNLKXFXRDLLYRM-UHFFFAOYSA-N
XLogP3.51
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid (CID 981640) is 2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid is O=C(O)CSc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid?
The InChIKey is LNLKXFXRDLLYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O3S/c20-12-6-8-13(9-7-12)23-18(27)15-10-21-24(14-4-2-1-3-5-14)17(15)22-19(23)28-11-16(25)26/h1-10H,11H2,(H,25,26).
What are the key properties of 2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid?
2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid has a molecular weight of 457.31 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl]sulfanylacetic acid is sourced from PubChem (CID 981640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).