2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide

C16H16ClN5O2S — CID 135884273

IUPAC2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C16H16ClN5O2S/c1-2-7-18-13(23)9-25-16-20-14-12(15(24)21-16)8-19-22(14)11-5-3-10(17)4-6-11/h3-6,8H,2,7,9H2,1H3,(H,18,23)(H,20,21,24)
InChIKeyXDSDTNNLOOSWRL-UHFFFAOYSA-N
MW377.86 g/mol
LogP2.38
Rot. Bonds6

About 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide

2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide (PubChem CID 135884273) has the molecular formula C16H16ClN5O2S and a molecular weight of 377.86 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide
PubChem CID135884273
Molecular FormulaC16H16ClN5O2S
Molecular Weight377.86 g/mol
Exact Mass377.07
IUPAC Name2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C16H16ClN5O2S/c1-2-7-18-13(23)9-25-16-20-14-12(15(24)21-16)8-19-22(14)11-5-3-10(17)4-6-11/h3-6,8H,2,7,9H2,1H3,(H,18,23)(H,20,21,24)
InChIKeyXDSDTNNLOOSWRL-UHFFFAOYSA-N
XLogP2.38
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide with MolForge

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Related Compounds

ethyl 2-[[2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 135893342
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 136960038
N-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135868068
ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 136637678
N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637472
6-benzylsulfanyl-1-(4-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135526681
6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135498660
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135873735
2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 136637814
N-(5-chloro-2-methoxyphenyl)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637470
1-(4-methylphenyl)-6-propylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135418830
N-naphthalen-1-yl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135620276

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide (CID 135884273) is 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide?
The InChIKey is XDSDTNNLOOSWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2S/c1-2-7-18-13(23)9-25-16-20-14-12(15(24)21-16)8-19-22(14)11-5-3-10(17)4-6-11/h3-6,8H,2,7,9H2,1H3,(H,18,23)(H,20,21,24).
What are the key properties of 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide?
2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide has a molecular weight of 377.86 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 135884273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).