2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide

C16H22ClN5O2S — CID 73451191

IUPAC2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSC1NC(=O)C2CNN(c3ccc(Cl)cc3)C2N1
InChIInChI=1S/C16H22ClN5O2S/c1-9(2)19-13(23)8-25-16-20-14-12(15(24)21-16)7-18-22(14)11-5-3-10(17)4-6-11/h3-6,9,12,14,16,18,20H,7-8H2,1-2H3,(H,19,23)(H,21,24)
InChIKeyJAWUOLRTMTWIOZ-UHFFFAOYSA-N
MW383.91 g/mol
LogP0.87
Rot. Bonds5

About 2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide

2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 73451191) has the molecular formula C16H22ClN5O2S and a molecular weight of 383.91 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID73451191
Molecular FormulaC16H22ClN5O2S
Molecular Weight383.91 g/mol
Exact Mass383.12
IUPAC Name2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSC1NC(=O)C2CNN(c3ccc(Cl)cc3)C2N1
InChIInChI=1S/C16H22ClN5O2S/c1-9(2)19-13(23)8-25-16-20-14-12(15(24)21-16)7-18-22(14)11-5-3-10(17)4-6-11/h3-6,9,12,14,16,18,20H,7-8H2,1-2H3,(H,19,23)(H,21,24)
InChIKeyJAWUOLRTMTWIOZ-UHFFFAOYSA-N
XLogP0.87
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.91
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide (CID 73451191) is 2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSC1NC(=O)C2CNN(c3ccc(Cl)cc3)C2N1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is JAWUOLRTMTWIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O2S/c1-9(2)19-13(23)8-25-16-20-14-12(15(24)21-16)7-18-22(14)11-5-3-10(17)4-6-11/h3-6,9,12,14,16,18,20H,7-8H2,1-2H3,(H,19,23)(H,21,24).
What are the key properties of 2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide?
2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 383.91 g/mol, XLogP of 0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 73451191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).