5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one

C93H75F2N23O6S7 — CID 160928139

IUPAC5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one
SMILESCC(=O)c1ccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1.CC(F)(F)c1ccnc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1.Cc1ccc2sc(SCc3cc(=O)n(-c4nc5ccccc5[nH]4)[nH]3)nc2c1.O=c1cc(CSc2ccccc2)[nH]n1C1=Nc2ccccc2C1.O=c1cc(CSc2nc(-c3ccccc3)cs2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C20H15N5OS2.C19H15N5OS2.C19H16N4O2S.C18H15N3OS.C17H14F2N6OS/c26-18-10-14(24-25(18)19-21-15-8-4-5-9-16(15)22-19)11-27-20-23-17(12-28-20)13-6-2-1-3-7-13;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)13-6-8-15(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;1-17(18,19)13-6-7-20-16(23-13)27-9-10-8-14(26)25(24-10)15-21-11-4-2-3-5-12(11)22-15/h1-10,12,24H,11H2,(H,21,22);2-9,23H,10H2,1H3,(H,20,21);2-10,22H,11H2,1H3,(H,20,21);1-9,11,20H,10,12H2;2-8,24H,9H2,1H3,(H,21,22)
InChIKeySSXHTELGZCJBBB-UHFFFAOYSA-N
MW1873.24 g/mol
LogP19.09
Rot. Bonds22

About 5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one

5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one (PubChem CID 160928139) has the molecular formula C93H75F2N23O6S7 and a molecular weight of 1873.24 g/mol. Its IUPAC name is 5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one
PubChem CID160928139
Molecular FormulaC93H75F2N23O6S7
Molecular Weight1873.24 g/mol
Exact Mass1871.43
IUPAC Name5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one
SMILESCC(=O)c1ccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1.CC(F)(F)c1ccnc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1.Cc1ccc2sc(SCc3cc(=O)n(-c4nc5ccccc5[nH]4)[nH]3)nc2c1.O=c1cc(CSc2ccccc2)[nH]n1C1=Nc2ccccc2C1.O=c1cc(CSc2nc(-c3ccccc3)cs2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C20H15N5OS2.C19H15N5OS2.C19H16N4O2S.C18H15N3OS.C17H14F2N6OS/c26-18-10-14(24-25(18)19-21-15-8-4-5-9-16(15)22-19)11-27-20-23-17(12-28-20)13-6-2-1-3-7-13;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)13-6-8-15(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;1-17(18,19)13-6-7-20-16(23-13)27-9-10-8-14(26)25(24-10)15-21-11-4-2-3-5-12(11)22-15/h1-10,12,24H,11H2,(H,21,22);2-9,23H,10H2,1H3,(H,20,21);2-10,22H,11H2,1H3,(H,20,21);1-9,11,20H,10,12H2;2-8,24H,9H2,1H3,(H,21,22)
InChIKeySSXHTELGZCJBBB-UHFFFAOYSA-N
XLogP19.09
TPSA384.66 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001873.24
LogP ≤ 519.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Analyze 5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one (CID 160928139) is 5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one is CC(=O)c1ccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1.CC(F)(F)c1ccnc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1.Cc1ccc2sc(SCc3cc(=O)n(-c4nc5ccccc5[nH]4)[nH]3)nc2c1.O=c1cc(CSc2ccccc2)[nH]n1C1=Nc2ccccc2C1.O=c1cc(CSc2nc(-c3ccccc3)cs2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
The InChIKey is SSXHTELGZCJBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5OS2.C19H15N5OS2.C19H16N4O2S.C18H15N3OS.C17H14F2N6OS/c26-18-10-14(24-25(18)19-21-15-8-4-5-9-16(15)22-19)11-27-20-23-17(12-28-20)13-6-2-1-3-7-13;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)13-6-8-15(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;1-17(18,19)13-6-7-20-16(23-13)27-9-10-8-14(26)25(24-10)15-21-11-4-2-3-5-12(11)22-15/h1-10,12,24H,11H2,(H,21,22);2-9,23H,10H2,1H3,(H,20,21);2-10,22H,11H2,1H3,(H,20,21);1-9,11,20H,10,12H2;2-8,24H,9H2,1H3,(H,21,22).
What are the key properties of 5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one has a molecular weight of 1873.24 g/mol, XLogP of 19.09, 22 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetylphenyl)sulfanylmethyl]-2-(1H-benzimidazol-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]sulfanylmethyl]-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-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 160928139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).