1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H21ClN6O2S — CID 135873733

IUPAC1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H21ClN6O2S/c24-16-5-4-8-18(13-16)30-21-19(14-25-30)22(32)27-23(26-21)33-15-20(31)29-11-9-28(10-12-29)17-6-2-1-3-7-17/h1-8,13-14H,9-12,15H2,(H,26,27,32)
InChIKeyZERFNPRPBBDBOA-UHFFFAOYSA-N
MW480.98 g/mol
LogP3.20
Rot. Bonds5

About 1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873733) has the molecular formula C23H21ClN6O2S and a molecular weight of 480.98 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135873733
Molecular FormulaC23H21ClN6O2S
Molecular Weight480.98 g/mol
Exact Mass480.11
IUPAC Name1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H21ClN6O2S/c24-16-5-4-8-18(13-16)30-21-19(14-25-30)22(32)27-23(26-21)33-15-20(31)29-11-9-28(10-12-29)17-6-2-1-3-7-17/h1-8,13-14H,9-12,15H2,(H,26,27,32)
InChIKeyZERFNPRPBBDBOA-UHFFFAOYSA-N
XLogP3.20
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136934134
6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135623605
1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637879
6-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135593920
1-(3-chlorophenyl)-6-(3-hydroxypropylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174469
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174457
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135873735
N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637472
1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135412427
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 136637405
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135873736
1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135890834

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873733) is 1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZERFNPRPBBDBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2S/c24-16-5-4-8-18(13-16)30-21-19(14-25-30)22(32)27-23(26-21)33-15-20(31)29-11-9-28(10-12-29)17-6-2-1-3-7-17/h1-8,13-14H,9-12,15H2,(H,26,27,32).
What are the key properties of 1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 480.98 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).