1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C84H70N18O15S5 — CID 159222371

IUPAC1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSC1=NN=C(c2cc(-c3cccc4cnccc34)cc([N+](=O)[O-])c2)C1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)C=C(c3ccccc3)C4)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3cccc(NC(C)=O)c3)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3cccc(NS(C)(=O)=O)c3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C26H20N4O3S.C21H16N4O3S.C19H17N5O4S.C18H17N5O5S2/c1-16(31)15-34-26-27-25(28-29-26)23-12-22(13-24(14-23)30(32)33)19-8-7-18-9-20(11-21(18)10-19)17-5-3-2-4-6-17;1-13(26)12-29-21-10-20(23-24-21)16-7-15(8-17(9-16)25(27)28)18-4-2-3-14-11-22-6-5-19(14)18;1-11(25)10-29-19-21-18(22-23-19)15-6-14(8-17(9-15)24(27)28)13-4-3-5-16(7-13)20-12(2)26;1-11(24)10-29-18-19-17(20-21-18)14-6-13(8-16(9-14)23(25)26)12-4-3-5-15(7-12)22-30(2,27)28/h2-8,10-14H,9,15H2,1H3,(H,27,28,29);2-9,11H,10,12H2,1H3;3-9H,10H2,1-2H3,(H,20,26)(H,21,22,23);3-9,22H,10H2,1-2H3,(H,19,20,21)
InChIKeyZCHAZYPLZWEYNV-UHFFFAOYSA-N
MW1731.93 g/mol
LogP17.25
Rot. Bonds27

About 1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 159222371) has the molecular formula C84H70N18O15S5 and a molecular weight of 1731.93 g/mol. Its IUPAC name is 1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID159222371
Molecular FormulaC84H70N18O15S5
Molecular Weight1731.93 g/mol
Exact Mass1730.39
IUPAC Name1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSC1=NN=C(c2cc(-c3cccc4cnccc34)cc([N+](=O)[O-])c2)C1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)C=C(c3ccccc3)C4)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3cccc(NC(C)=O)c3)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3cccc(NS(C)(=O)=O)c3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C26H20N4O3S.C21H16N4O3S.C19H17N5O4S.C18H17N5O5S2/c1-16(31)15-34-26-27-25(28-29-26)23-12-22(13-24(14-23)30(32)33)19-8-7-18-9-20(11-21(18)10-19)17-5-3-2-4-6-17;1-13(26)12-29-21-10-20(23-24-21)16-7-15(8-17(9-16)25(27)28)18-4-2-3-14-11-22-6-5-19(14)18;1-11(25)10-29-19-21-18(22-23-19)15-6-14(8-17(9-15)24(27)28)13-4-3-5-16(7-13)20-12(2)26;1-11(24)10-29-18-19-17(20-21-18)14-6-13(8-16(9-14)23(25)26)12-4-3-5-15(7-12)22-30(2,27)28/h2-8,10-14H,9,15H2,1H3,(H,27,28,29);2-9,11H,10,12H2,1H3;3-9H,10H2,1-2H3,(H,20,26)(H,21,22,23);3-9,22H,10H2,1-2H3,(H,19,20,21)
InChIKeyZCHAZYPLZWEYNV-UHFFFAOYSA-N
XLogP17.25
TPSA478.43 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001731.93
LogP ≤ 517.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 159222371) is 1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSC1=NN=C(c2cc(-c3cccc4cnccc34)cc([N+](=O)[O-])c2)C1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)C=C(c3ccccc3)C4)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3cccc(NC(C)=O)c3)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3cccc(NS(C)(=O)=O)c3)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is ZCHAZYPLZWEYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3S.C21H16N4O3S.C19H17N5O4S.C18H17N5O5S2/c1-16(31)15-34-26-27-25(28-29-26)23-12-22(13-24(14-23)30(32)33)19-8-7-18-9-20(11-21(18)10-19)17-5-3-2-4-6-17;1-13(26)12-29-21-10-20(23-24-21)16-7-15(8-17(9-16)25(27)28)18-4-2-3-14-11-22-6-5-19(14)18;1-11(25)10-29-19-21-18(22-23-19)15-6-14(8-17(9-15)24(27)28)13-4-3-5-16(7-13)20-12(2)26;1-11(24)10-29-18-19-17(20-21-18)14-6-13(8-16(9-14)23(25)26)12-4-3-5-15(7-12)22-30(2,27)28/h2-8,10-14H,9,15H2,1H3,(H,27,28,29);2-9,11H,10,12H2,1H3;3-9H,10H2,1-2H3,(H,20,26)(H,21,22,23);3-9,22H,10H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 1731.93 g/mol, XLogP of 17.25, 27 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-isoquinolin-5-yl-5-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]acetamide;N-[3-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]phenyl]methanesulfonamide;1-[[5-[3-nitro-5-(2-phenyl-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 159222371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).