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

C20H21ClFN5O2S — CID 74535170

IUPAC2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSC1NC(=O)C2CNN(c3ccc(Cl)cc3)C2N1)NCc1ccc(F)cc1
InChIInChI=1S/C20H21ClFN5O2S/c21-13-3-7-15(8-4-13)27-18-16(10-24-27)19(29)26-20(25-18)30-11-17(28)23-9-12-1-5-14(22)6-2-12/h1-8,16,18,20,24-25H,9-11H2,(H,23,28)(H,26,29)
InChIKeyAQTKZQWDUPGFPM-UHFFFAOYSA-N
MW449.94 g/mol
LogP1.80
Rot. Bonds6

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

2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 74535170) has the molecular formula C20H21ClFN5O2S and a molecular weight of 449.94 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-[(4-fluorophenyl)methyl]acetamide.

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-[(4-fluorophenyl)methyl]acetamide
PubChem CID74535170
Molecular FormulaC20H21ClFN5O2S
Molecular Weight449.94 g/mol
Exact Mass449.11
IUPAC Name2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSC1NC(=O)C2CNN(c3ccc(Cl)cc3)C2N1)NCc1ccc(F)cc1
InChIInChI=1S/C20H21ClFN5O2S/c21-13-3-7-15(8-4-13)27-18-16(10-24-27)19(29)26-20(25-18)30-11-17(28)23-9-12-1-5-14(22)6-2-12/h1-8,16,18,20,24-25H,9-11H2,(H,23,28)(H,26,29)
InChIKeyAQTKZQWDUPGFPM-UHFFFAOYSA-N
XLogP1.80
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 51.80
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-[(4-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

2-[(4-ethyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 78497102
N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 78814527
N-[(4-fluorophenyl)methyl]-2-piperidin-4-ylsulfanylacetamide
CID 114626456
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46162316
N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide
CID 73329635
N-[(4-methoxyphenyl)methyl]-2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetamide
CID 78365672
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
N-[(4-chlorophenyl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 54925408
2-(azetidin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 64616743
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-6-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 75192369
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130

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-[(4-fluorophenyl)methyl]acetamide?
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-[(4-fluorophenyl)methyl]acetamide (CID 74535170) is 2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
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-[(4-fluorophenyl)methyl]acetamide?
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-[(4-fluorophenyl)methyl]acetamide is O=C(CSC1NC(=O)C2CNN(c3ccc(Cl)cc3)C2N1)NCc1ccc(F)cc1.
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-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is AQTKZQWDUPGFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2S/c21-13-3-7-15(8-4-13)27-18-16(10-24-27)19(29)26-20(25-18)30-11-17(28)23-9-12-1-5-14(22)6-2-12/h1-8,16,18,20,24-25H,9-11H2,(H,23,28)(H,26,29).
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-[(4-fluorophenyl)methyl]acetamide?
2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 449.94 g/mol, XLogP of 1.80, 6 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-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 74535170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).