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

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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).