N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide

C64H47F3N16O7S3 — CID 158538320

IUPACN-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C25H19N5O2S.C20H14F3N5O2S.C19H14N6O3S/c31-24(29-19-9-11-21(12-10-19)32-20-7-2-1-3-8-20)18-6-4-5-17(13-18)15-33-25-22-14-28-30-23(22)26-16-27-25;21-20(22,23)30-15-6-4-14(5-7-15)27-18(29)13-3-1-2-12(8-13)10-31-19-16-9-26-28-17(16)24-11-25-19;26-18(23-14-5-2-6-15(8-14)25(27)28)13-4-1-3-12(7-13)10-29-19-16-9-22-24-17(16)20-11-21-19/h1-14,16H,15H2,(H,29,31)(H,26,27,28,30);1-9,11H,10H2,(H,27,29)(H,24,25,26,28);1-9,11H,10H2,(H,23,26)(H,20,21,22,24)
InChIKeyYJJXUYLVMIWEGJ-UHFFFAOYSA-N
MW1305.38 g/mol
LogP14.29
Rot. Bonds19

About N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide

N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 158538320) has the molecular formula C64H47F3N16O7S3 and a molecular weight of 1305.38 g/mol. Its IUPAC name is N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID158538320
Molecular FormulaC64H47F3N16O7S3
Molecular Weight1305.38 g/mol
Exact Mass1304.29
IUPAC NameN-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C25H19N5O2S.C20H14F3N5O2S.C19H14N6O3S/c31-24(29-19-9-11-21(12-10-19)32-20-7-2-1-3-8-20)18-6-4-5-17(13-18)15-33-25-22-14-28-30-23(22)26-16-27-25;21-20(22,23)30-15-6-4-14(5-7-15)27-18(29)13-3-1-2-12(8-13)10-31-19-16-9-26-28-17(16)24-11-25-19;26-18(23-14-5-2-6-15(8-14)25(27)28)13-4-1-3-12(7-13)10-29-19-16-9-22-24-17(16)20-11-21-19/h1-14,16H,15H2,(H,29,31)(H,26,27,28,30);1-9,11H,10H2,(H,27,29)(H,24,25,26,28);1-9,11H,10H2,(H,23,26)(H,20,21,22,24)
InChIKeyYJJXUYLVMIWEGJ-UHFFFAOYSA-N
XLogP14.29
TPSA312.28 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001305.38
LogP ≤ 514.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide with MolForge

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Related Compounds

3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 18007745
N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597635
N-(6-methoxy-3-pyridinyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(5-methyl-1,2-oxazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 162120055
N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 10139372
N-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597677
N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597696
N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597702
N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597717
N-(4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 60088894
N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 158318071
N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 158335272
3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 159032174

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 158538320) is N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is YJJXUYLVMIWEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S.C20H14F3N5O2S.C19H14N6O3S/c31-24(29-19-9-11-21(12-10-19)32-20-7-2-1-3-8-20)18-6-4-5-17(13-18)15-33-25-22-14-28-30-23(22)26-16-27-25;21-20(22,23)30-15-6-4-14(5-7-15)27-18(29)13-3-1-2-12(8-13)10-31-19-16-9-26-28-17(16)24-11-25-19;26-18(23-14-5-2-6-15(8-14)25(27)28)13-4-1-3-12(7-13)10-29-19-16-9-22-24-17(16)20-11-21-19/h1-14,16H,15H2,(H,29,31)(H,26,27,28,30);1-9,11H,10H2,(H,27,29)(H,24,25,26,28);1-9,11H,10H2,(H,23,26)(H,20,21,22,24).
What are the key properties of N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 1305.38 g/mol, XLogP of 14.29, 19 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 158538320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).