6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one

C20H15BrN4O2S — CID 4152285

IUPAC6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccccc1-n1c(SCC(=O)c2ccc(Br)cc2)nc2[nH]ncc2c1=O
InChIInChI=1S/C20H15BrN4O2S/c1-12-4-2-3-5-16(12)25-19(27)15-10-22-24-18(15)23-20(25)28-11-17(26)13-6-8-14(21)9-7-13/h2-10H,11H2,1H3,(H,22,24)
InChIKeyKVDSGRQADJFVJU-UHFFFAOYSA-N
MW455.34 g/mol
LogP4.15
Rot. Bonds5

About 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one

6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 4152285) has the molecular formula C20H15BrN4O2S and a molecular weight of 455.34 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID4152285
Molecular FormulaC20H15BrN4O2S
Molecular Weight455.34 g/mol
Exact Mass454.01
IUPAC Name6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccccc1-n1c(SCC(=O)c2ccc(Br)cc2)nc2[nH]ncc2c1=O
InChIInChI=1S/C20H15BrN4O2S/c1-12-4-2-3-5-16(12)25-19(27)15-10-22-24-18(15)23-20(25)28-11-17(26)13-6-8-14(21)9-7-13/h2-10H,11H2,1H3,(H,22,24)
InChIKeyKVDSGRQADJFVJU-UHFFFAOYSA-N
XLogP4.15
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 4152285) is 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccccc1-n1c(SCC(=O)c2ccc(Br)cc2)nc2[nH]ncc2c1=O.
What is the InChIKey of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KVDSGRQADJFVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O2S/c1-12-4-2-3-5-16(12)25-19(27)15-10-22-24-18(15)23-20(25)28-11-17(26)13-6-8-14(21)9-7-13/h2-10H,11H2,1H3,(H,22,24).
What are the key properties of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 455.34 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 4152285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).