1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide

C100H83ClN20O16S5 — CID 158080976

About 1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide

1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide (PubChem CID 158080976) has the molecular formula C100H83ClN20O16S5 and a molecular weight of 2016.68 g/mol. Its IUPAC name is 1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide.

Molecular Properties

• Compound Name: 1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide
• PubChem CID: 158080976
• Molecular Formula: C100H83ClN20O16S5
• Molecular Weight: 2016.68 g/mol
• Exact Mass: 2014.46
• IUPAC Name: 1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide
• SMILES: CC(=O)CSC1=NN=C(c2cc(-c3cccc4c3ccn4C)cc([N+](=O)[O-])c2)C1.CC(=O)CSC1=[NH+]N=C(c2cc(N=O)cc(-c3ccc4c(c3)CC=C4)c2)C1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)C=NC4)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4ncccc4c3)cc([N+](=O)[O-])c2)n1.COc1cc(Cl)cc(-c2cc(C3=NN=C(SCC(C)=O)C3)cc([N+](=O)[O-])c2)c1.[OH-]
• InChI: InChI=1S/C21H18N4O3S.C21H17N3O2S.C20H15N5O3S.C19H16ClN3O4S.C19H15N5O3S.H2O/c1-13(26)12-29-21-11-19(22-23-21)15-8-14(9-16(10-15)25(27)28)17-4-3-5-20-18(17)6-7-24(20)2;1-13(25)12-27-21-11-20(22-23-21)18-8-17(9-19(10-18)24-26)16-6-5-14-3-2-4-15(14)7-16;1-12(26)11-29-20-22-19(23-24-20)16-8-15(9-17(10-16)25(27)28)13-4-5-18-14(7-13)3-2-6-21-18;1-11(24)10-28-19-9-18(21-22-19)14-3-12(5-16(6-14)23(25)26)13-4-15(20)8-17(7-13)27-2;1-11(25)10-28-19-21-18(22-23-19)15-5-14(6-17(7-15)24(26)27)12-2-3-13-8-20-9-16(13)4-12;/h3-10H,11-12H2,1-2H3;2-3,5-10H,4,11-12H2,1H3;2-10H,11H2,1H3,(H,22,23,24);3-8H,9-10H2,1-2H3;2-7,9H,8,10H2,1H3,(H,21,22,23);1H2
• InChIKey: ITIFQTKLLDYJKK-UHFFFAOYSA-N
• XLogP: 20.32
• TPSA: 515.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2016.68
LogP ≤ 5	20.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

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-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide?

The IUPAC name of 1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide (CID 158080976) is 1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide.

What is the SMILES notation for 1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide?

The canonical SMILES for 1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide is CC(=O)CSC1=NN=C(c2cc(-c3cccc4c3ccn4C)cc([N+](=O)[O-])c2)C1.CC(=O)CSC1=[NH+]N=C(c2cc(N=O)cc(-c3ccc4c(c3)CC=C4)c2)C1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)C=NC4)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4ncccc4c3)cc([N+](=O)[O-])c2)n1.COc1cc(Cl)cc(-c2cc(C3=NN=C(SCC(C)=O)C3)cc([N+](=O)[O-])c2)c1.[OH-].

What is the InChIKey of 1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide?

The InChIKey is ITIFQTKLLDYJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S.C21H17N3O2S.C20H15N5O3S.C19H16ClN3O4S.C19H15N5O3S.H2O/c1-13(26)12-29-21-11-19(22-23-21)15-8-14(9-16(10-15)25(27)28)17-4-3-5-20-18(17)6-7-24(20)2;1-13(25)12-27-21-11-20(22-23-21)18-8-17(9-19(10-18)24-26)16-6-5-14-3-2-4-15(14)7-16;1-12(26)11-29-20-22-19(23-24-20)16-8-15(9-17(10-16)25(27)28)13-4-5-18-14(7-13)3-2-6-21-18;1-11(24)10-28-19-9-18(21-22-19)14-3-12(5-16(6-14)23(25)26)13-4-15(20)8-17(7-13)27-2;1-11(25)10-28-19-21-18(22-23-19)15-5-14(6-17(7-15)24(26)27)12-2-3-13-8-20-9-16(13)4-12;/h3-10H,11-12H2,1-2H3;2-3,5-10H,4,11-12H2,1H3;2-10H,11H2,1H3,(H,22,23,24);3-8H,9-10H2,1-2H3;2-7,9H,8,10H2,1H3,(H,21,22,23);1H2.

What are the key properties of 1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide?

1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide has a molecular weight of 2016.68 g/mol, XLogP of 20.32, 28 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide is sourced from PubChem (CID 158080976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).