5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one

C113H90N26O8S9 — CID 162127779

IUPAC5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
SMILESCC(=O)c1ccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1.CC(=O)c1cccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)c1.Cc1ccc2sc(SCc3cc(=O)n(-c4nc5ccccc5[nH]4)[nH]3)nc2c1.O=c1cc(CSc2ccccc2)[nH]n1C1=Nc2ccccc2C1.O=c1cc(CSc2nc(-c3ccccc3)cs2)[nH]n1C1=Nc2ccccc2C1.O=c1cc(CSc2nc3cccnc3s2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C21H16N4OS2.C19H15N5OS2.2C19H16N4O2S.C18H15N3OS.C17H12N6OS2/c26-20-11-16(24-25(20)19-10-15-8-4-5-9-17(15)22-19)12-27-21-23-18(13-28-21)14-6-2-1-3-7-14;1-11-6-7-16-15(8-11)22-19(27-16)26-10-12-9-17(25)24(23-12)18-20-13-4-2-3-5-14(13)21-18;1-12(24)13-5-4-6-15(9-13)26-11-14-10-18(25)23(22-14)19-20-16-7-2-3-8-17(16)21-19;1-12(24)13-6-8-15(9-7-13)26-11-14-10-18(25)23(22-14)19-20-16-4-2-3-5-17(16)21-19;22-18-11-14(12-23-15-7-2-1-3-8-15)20-21(18)17-10-13-6-4-5-9-16(13)19-17;24-14-8-10(9-25-17-21-13-6-3-7-18-15(13)26-17)22-23(14)16-19-11-4-1-2-5-12(11)20-16/h1-9,11,13,24H,10,12H2;2-9,23H,10H2,1H3,(H,20,21);2*2-10,22H,11H2,1H3,(H,20,21);1-9,11,20H,10,12H2;1-8,22H,9H2,(H,19,20)
InChIKeyZIGPTPRZFRAJFC-UHFFFAOYSA-N
MW2228.74 g/mol
LogP22.99
Rot. Bonds25

About 5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one

5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one (PubChem CID 162127779) has the molecular formula C113H90N26O8S9 and a molecular weight of 2228.74 g/mol. Its IUPAC name is 5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
PubChem CID162127779
Molecular FormulaC113H90N26O8S9
Molecular Weight2228.74 g/mol
Exact Mass2226.49
IUPAC Name5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
SMILESCC(=O)c1ccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1.CC(=O)c1cccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)c1.Cc1ccc2sc(SCc3cc(=O)n(-c4nc5ccccc5[nH]4)[nH]3)nc2c1.O=c1cc(CSc2ccccc2)[nH]n1C1=Nc2ccccc2C1.O=c1cc(CSc2nc(-c3ccccc3)cs2)[nH]n1C1=Nc2ccccc2C1.O=c1cc(CSc2nc3cccnc3s2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C21H16N4OS2.C19H15N5OS2.2C19H16N4O2S.C18H15N3OS.C17H12N6OS2/c26-20-11-16(24-25(20)19-10-15-8-4-5-9-17(15)22-19)12-27-21-23-18(13-28-21)14-6-2-1-3-7-14;1-11-6-7-16-15(8-11)22-19(27-16)26-10-12-9-17(25)24(23-12)18-20-13-4-2-3-5-14(13)21-18;1-12(24)13-5-4-6-15(9-13)26-11-14-10-18(25)23(22-14)19-20-16-7-2-3-8-17(16)21-19;1-12(24)13-6-8-15(9-7-13)26-11-14-10-18(25)23(22-14)19-20-16-4-2-3-5-17(16)21-19;22-18-11-14(12-23-15-7-2-1-3-8-15)20-21(18)17-10-13-6-4-5-9-16(13)19-17;24-14-8-10(9-25-17-21-13-6-3-7-18-15(13)26-17)22-23(14)16-19-11-4-1-2-5-12(11)20-16/h1-9,11,13,24H,10,12H2;2-9,23H,10H2,1H3,(H,20,21);2*2-10,22H,11H2,1H3,(H,20,21);1-9,11,20H,10,12H2;1-8,22H,9H2,(H,19,20)
InChIKeyZIGPTPRZFRAJFC-UHFFFAOYSA-N
XLogP22.99
TPSA451.88 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds25
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002228.74
LogP ≤ 522.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Analyze 5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one (CID 162127779) is 5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one is CC(=O)c1ccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1.CC(=O)c1cccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)c1.Cc1ccc2sc(SCc3cc(=O)n(-c4nc5ccccc5[nH]4)[nH]3)nc2c1.O=c1cc(CSc2ccccc2)[nH]n1C1=Nc2ccccc2C1.O=c1cc(CSc2nc(-c3ccccc3)cs2)[nH]n1C1=Nc2ccccc2C1.O=c1cc(CSc2nc3cccnc3s2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
The InChIKey is ZIGPTPRZFRAJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS2.C19H15N5OS2.2C19H16N4O2S.C18H15N3OS.C17H12N6OS2/c26-20-11-16(24-25(20)19-10-15-8-4-5-9-17(15)22-19)12-27-21-23-18(13-28-21)14-6-2-1-3-7-14;1-11-6-7-16-15(8-11)22-19(27-16)26-10-12-9-17(25)24(23-12)18-20-13-4-2-3-5-14(13)21-18;1-12(24)13-5-4-6-15(9-13)26-11-14-10-18(25)23(22-14)19-20-16-7-2-3-8-17(16)21-19;1-12(24)13-6-8-15(9-7-13)26-11-14-10-18(25)23(22-14)19-20-16-4-2-3-5-17(16)21-19;22-18-11-14(12-23-15-7-2-1-3-8-15)20-21(18)17-10-13-6-4-5-9-16(13)19-17;24-14-8-10(9-25-17-21-13-6-3-7-18-15(13)26-17)22-23(14)16-19-11-4-1-2-5-12(11)20-16/h1-9,11,13,24H,10,12H2;2-9,23H,10H2,1H3,(H,20,21);2*2-10,22H,11H2,1H3,(H,20,21);1-9,11,20H,10,12H2;1-8,22H,9H2,(H,19,20).
What are the key properties of 5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one has a molecular weight of 2228.74 g/mol, XLogP of 22.99, 25 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 162127779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).