1-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,5-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylpyrazol-3-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1H-pyrazol-5-yl)phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one

C86H79N25O16S5 — CID 159612305

About 1-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,5-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylpyrazol-3-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1H-pyrazol-5-yl)phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one

1-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,5-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylpyrazol-3-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1H-pyrazol-5-yl)phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one (PubChem CID 159612305) has the molecular formula C86H79N25O16S5 and a molecular weight of 1879.07 g/mol. Its IUPAC name is 1-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,5-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylpyrazol-3-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1H-pyrazol-5-yl)phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,5-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylpyrazol-3-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1H-pyrazol-5-yl)phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one
• PubChem CID: 159612305
• Molecular Formula: C86H79N25O16S5
• Molecular Weight: 1879.07 g/mol
• Exact Mass: 1877.47
• IUPAC Name: 1-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,5-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylpyrazol-3-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1H-pyrazol-5-yl)phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one
• SMILES: CC(=O)CSC1=NN=C(c2cc(-c3ccn(C)n3)cc([N+](=O)[O-])c2)C1.CC(=O)CSC1=NN=C(c2cc(-c3ccn[nH]3)cc([N+](=O)[O-])c2)C1.CC(=O)CSC1=NN=C(c2cc(-c3cn(C)nc3C)cc([N+](=O)[O-])c2)C1.CC(=O)CSC1=NN=C(c2cc(-c3cnn(C)c3C)cc([N+](=O)[O-])c2)C1.CC(=O)CSc1n[nH]c(-c2cc(-c3c(-c4ccccc4)noc3C)cc([N+](=O)[O-])c2)n1
• InChI: InChI=1S/C21H17N5O4S.2C17H17N5O3S.C16H15N5O3S.C15H13N5O3S/c1-12(27)11-31-21-22-20(23-24-21)16-8-15(9-17(10-16)26(28)29)18-13(2)30-25-19(18)14-6-4-3-5-7-14;1-10(23)9-26-17-7-16(18-19-17)13-4-12(5-14(6-13)22(24)25)15-8-21(3)20-11(15)2;1-10(23)9-26-17-7-16(19-20-17)13-4-12(5-14(6-13)22(24)25)15-8-18-21(3)11(15)2;1-10(22)9-25-16-8-15(17-18-16)12-5-11(6-13(7-12)21(23)24)14-3-4-20(2)19-14;1-9(21)8-24-15-7-14(18-19-15)11-4-10(13-2-3-16-17-13)5-12(6-11)20(22)23/h3-10H,11H2,1-2H3,(H,22,23,24);2*4-6,8H,7,9H2,1-3H3;3-7H,8-9H2,1-2H3;2-6H,7-8H2,1H3,(H,16,17)
• InChIKey: YRXCDIXREZQMDH-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 549.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.07
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,5-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylpyrazol-3-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1H-pyrazol-5-yl)phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one?

The IUPAC name of 1-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,5-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylpyrazol-3-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1H-pyrazol-5-yl)phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one (CID 159612305) is 1-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,5-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylpyrazol-3-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1H-pyrazol-5-yl)phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one.

What is the SMILES notation for 1-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,5-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylpyrazol-3-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1H-pyrazol-5-yl)phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one?

The canonical SMILES for 1-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,5-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylpyrazol-3-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1H-pyrazol-5-yl)phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSC1=NN=C(c2cc(-c3ccn(C)n3)cc([N+](=O)[O-])c2)C1.CC(=O)CSC1=NN=C(c2cc(-c3ccn[nH]3)cc([N+](=O)[O-])c2)C1.CC(=O)CSC1=NN=C(c2cc(-c3cn(C)nc3C)cc([N+](=O)[O-])c2)C1.CC(=O)CSC1=NN=C(c2cc(-c3cnn(C)c3C)cc([N+](=O)[O-])c2)C1.CC(=O)CSc1n[nH]c(-c2cc(-c3c(-c4ccccc4)noc3C)cc([N+](=O)[O-])c2)n1.

What is the InChIKey of 1-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,5-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylpyrazol-3-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1H-pyrazol-5-yl)phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one?

The InChIKey is YRXCDIXREZQMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S.2C17H17N5O3S.C16H15N5O3S.C15H13N5O3S/c1-12(27)11-31-21-22-20(23-24-21)16-8-15(9-17(10-16)26(28)29)18-13(2)30-25-19(18)14-6-4-3-5-7-14;1-10(23)9-26-17-7-16(18-19-17)13-4-12(5-14(6-13)22(24)25)15-8-21(3)20-11(15)2;1-10(23)9-26-17-7-16(19-20-17)13-4-12(5-14(6-13)22(24)25)15-8-18-21(3)11(15)2;1-10(22)9-25-16-8-15(17-18-16)12-5-11(6-13(7-12)21(23)24)14-3-4-20(2)19-14;1-9(21)8-24-15-7-14(18-19-15)11-4-10(13-2-3-16-17-13)5-12(6-11)20(22)23/h3-10H,11H2,1-2H3,(H,22,23,24);2*4-6,8H,7,9H2,1-3H3;3-7H,8-9H2,1-2H3;2-6H,7-8H2,1H3,(H,16,17).

What are the key properties of 1-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,5-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylpyrazol-3-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1H-pyrazol-5-yl)phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one?

1-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,5-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylpyrazol-3-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1H-pyrazol-5-yl)phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 1879.07 g/mol, XLogP of 16.59, 27 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,5-dimethylpyrazol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylpyrazol-3-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1H-pyrazol-5-yl)phenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 159612305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).