2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one

C103H90N26O7S6 — CID 157425031

IUPAC2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one
SMILESCc1cc(C)nc(SCc2cc(=O)n(-c3ccccn3)[nH]2)n1.Cc1cc(C)nc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1.Cc1ccc(-n2[nH]c(CSc3ccccc3)cc2=O)nc1.O=c1cc(CSc2ccccc2)[nH]n1C1=Nc2ccccc2C1.O=c1cc(CSc2cccnc2)[nH]n1C1=Nc2ccccc2C1.O=c1cc(CSc2nnc(-c3ccccc3)o2)[nH]n1C1=Nc2ccccc2C1
InChIInChI=1S/C20H15N5O2S.C18H15N3OS.C17H16N6OS.C17H14N4OS.C16H15N3OS.C15H15N5OS/c26-18-11-15(24-25(18)17-10-14-8-4-5-9-16(14)21-17)12-28-20-23-22-19(27-20)13-6-2-1-3-7-13;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;1-10-7-11(2)19-17(18-10)25-9-12-8-15(24)23(22-12)16-20-13-5-3-4-6-14(13)21-16;22-17-9-13(11-23-14-5-3-7-18-10-14)20-21(17)16-8-12-4-1-2-6-15(12)19-16;1-12-7-8-15(17-10-12)19-16(20)9-13(18-19)11-21-14-5-3-2-4-6-14;1-10-7-11(2)18-15(17-10)22-9-12-8-14(21)20(19-12)13-5-3-4-6-16-13/h1-9,11,24H,10,12H2;1-9,11,20H,10,12H2;3-8,22H,9H2,1-2H3,(H,20,21);1-7,9-10,20H,8,11H2;2-10,18H,11H2,1H3;3-8,19H,9H2,1-2H3
InChIKeyBPWAEPWLTQKXTK-UHFFFAOYSA-N
MW1996.43 g/mol
LogP18.42
Rot. Bonds22

About 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one (PubChem CID 157425031) has the molecular formula C103H90N26O7S6 and a molecular weight of 1996.43 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one
PubChem CID157425031
Molecular FormulaC103H90N26O7S6
Molecular Weight1996.43 g/mol
Exact Mass1994.58
IUPAC Name2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one
SMILESCc1cc(C)nc(SCc2cc(=O)n(-c3ccccn3)[nH]2)n1.Cc1cc(C)nc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1.Cc1ccc(-n2[nH]c(CSc3ccccc3)cc2=O)nc1.O=c1cc(CSc2ccccc2)[nH]n1C1=Nc2ccccc2C1.O=c1cc(CSc2cccnc2)[nH]n1C1=Nc2ccccc2C1.O=c1cc(CSc2nnc(-c3ccccc3)o2)[nH]n1C1=Nc2ccccc2C1
InChIInChI=1S/C20H15N5O2S.C18H15N3OS.C17H16N6OS.C17H14N4OS.C16H15N3OS.C15H15N5OS/c26-18-11-15(24-25(18)17-10-14-8-4-5-9-16(14)21-17)12-28-20-23-22-19(27-20)13-6-2-1-3-7-13;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;1-10-7-11(2)19-17(18-10)25-9-12-8-15(24)23(22-12)16-20-13-5-3-4-6-14(13)21-16;22-17-9-13(11-23-14-5-3-7-18-10-14)20-21(17)16-8-12-4-1-2-6-15(12)19-16;1-12-7-8-15(17-10-12)19-16(20)9-13(18-19)11-21-14-5-3-2-4-6-14;1-10-7-11(2)18-15(17-10)22-9-12-8-14(21)20(19-12)13-5-3-4-6-16-13/h1-9,11,24H,10,12H2;1-9,11,20H,10,12H2;3-8,22H,9H2,1-2H3,(H,20,21);1-7,9-10,20H,8,11H2;2-10,18H,11H2,1H3;3-8,19H,9H2,1-2H3
InChIKeyBPWAEPWLTQKXTK-UHFFFAOYSA-N
XLogP18.42
TPSA421.65 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001996.43
LogP ≤ 518.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Analyze 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-2-pyridin-2-yl-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;5-[(4-methylphenyl)methylsulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one
CID 159374650
4-benzyl-2-tert-butyl-1,3-thiazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-4,6-dimethylpyrimidine;2-tert-butyl-4-ethyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-5-phenyl-1,3,4-oxadiazole;2-tert-butyl-5-phenyl-1,3,4-thiadiazole;2-tert-butyl-4-phenyl-1,3-thiazole;2-tert-butyl-5-phenyl-1,3-thiazole;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-1,3-thiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;methane
CID 157169946
CID 158351703
CID 158351703
(Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-enamide;2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one
CID 159037977

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one (CID 157425031) is 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one is Cc1cc(C)nc(SCc2cc(=O)n(-c3ccccn3)[nH]2)n1.Cc1cc(C)nc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1.Cc1ccc(-n2[nH]c(CSc3ccccc3)cc2=O)nc1.O=c1cc(CSc2ccccc2)[nH]n1C1=Nc2ccccc2C1.O=c1cc(CSc2cccnc2)[nH]n1C1=Nc2ccccc2C1.O=c1cc(CSc2nnc(-c3ccccc3)o2)[nH]n1C1=Nc2ccccc2C1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
The InChIKey is BPWAEPWLTQKXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2S.C18H15N3OS.C17H16N6OS.C17H14N4OS.C16H15N3OS.C15H15N5OS/c26-18-11-15(24-25(18)17-10-14-8-4-5-9-16(14)21-17)12-28-20-23-22-19(27-20)13-6-2-1-3-7-13;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;1-10-7-11(2)19-17(18-10)25-9-12-8-15(24)23(22-12)16-20-13-5-3-4-6-14(13)21-16;22-17-9-13(11-23-14-5-3-7-18-10-14)20-21(17)16-8-12-4-1-2-6-15(12)19-16;1-12-7-8-15(17-10-12)19-16(20)9-13(18-19)11-21-14-5-3-2-4-6-14;1-10-7-11(2)18-15(17-10)22-9-12-8-14(21)20(19-12)13-5-3-4-6-16-13/h1-9,11,24H,10,12H2;1-9,11,20H,10,12H2;3-8,22H,9H2,1-2H3,(H,20,21);1-7,9-10,20H,8,11H2;2-10,18H,11H2,1H3;3-8,19H,9H2,1-2H3.
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one has a molecular weight of 1996.43 g/mol, XLogP of 18.42, 22 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyridin-3-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(5-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 157425031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).