2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one

C105H90BrN31O7S10 — CID 157252813

IUPAC2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one
SMILESCc1cc(C)nc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1.Cc1cnc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)s1.Cc1csc(SCc2cc(=O)n(-c3ccccn3)[nH]2)n1.O=c1cc(CSc2ccccc2)[nH]n1-c1cc(Br)ccn1.O=c1cc(CSc2ccccc2)[nH]n1-c1ncc[nH]1.O=c1cc(CSc2ccccn2)[nH]n1-c1nc2ccccc2s1.O=c1cc(CSc2ncccn2)[nH]n1C1=Nc2ccccc2C1
InChIInChI=1S/C17H16N6OS.C16H13N5OS.C16H12N4OS2.C15H12BrN3OS.C15H13N5OS2.C13H12N4OS2.C13H12N4OS/c1-10-7-11(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;22-15-9-12(10-23-16-17-6-3-7-18-16)20-21(15)14-8-11-4-1-2-5-13(11)19-14;21-15-9-11(10-22-14-7-3-4-8-17-14)19-20(15)16-18-12-5-1-2-6-13(12)23-16;16-11-6-7-17-14(8-11)19-15(20)9-12(18-19)10-21-13-4-2-1-3-5-13;1-9-7-16-15(23-9)22-8-10-6-13(21)20(19-10)14-17-11-4-2-3-5-12(11)18-14;1-9-7-19-13(15-9)20-8-10-6-12(18)17(16-10)11-4-2-3-5-14-11;18-12-8-10(9-19-11-4-2-1-3-5-11)16-17(12)13-14-6-7-15-13/h3-8,22H,9H2,1-2H3,(H,20,21);1-7,9,20H,8,10H2;1-9,19H,10H2;1-9,18H,10H2;2-7,19H,8H2,1H3,(H,17,18);2-7,16H,8H2,1H3;1-8,16H,9H2,(H,14,15)
InChIKeyAWNMMLRTXJSLAD-UHFFFAOYSA-N
MW2298.66 g/mol
LogP20.11
Rot. Bonds27

About 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one (PubChem CID 157252813) has the molecular formula C105H90BrN31O7S10 and a molecular weight of 2298.66 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one
PubChem CID157252813
Molecular FormulaC105H90BrN31O7S10
Molecular Weight2298.66 g/mol
Exact Mass2295.40
IUPAC Name2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one
SMILESCc1cc(C)nc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1.Cc1cnc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)s1.Cc1csc(SCc2cc(=O)n(-c3ccccn3)[nH]2)n1.O=c1cc(CSc2ccccc2)[nH]n1-c1cc(Br)ccn1.O=c1cc(CSc2ccccc2)[nH]n1-c1ncc[nH]1.O=c1cc(CSc2ccccn2)[nH]n1-c1nc2ccccc2s1.O=c1cc(CSc2ncccn2)[nH]n1C1=Nc2ccccc2C1
InChIInChI=1S/C17H16N6OS.C16H13N5OS.C16H12N4OS2.C15H12BrN3OS.C15H13N5OS2.C13H12N4OS2.C13H12N4OS/c1-10-7-11(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;22-15-9-12(10-23-16-17-6-3-7-18-16)20-21(15)14-8-11-4-1-2-5-13(11)19-14;21-15-9-11(10-22-14-7-3-4-8-17-14)19-20(15)16-18-12-5-1-2-6-13(12)23-16;16-11-6-7-17-14(8-11)19-15(20)9-12(18-19)10-21-13-4-2-1-3-5-13;1-9-7-16-15(23-9)22-8-10-6-13(21)20(19-10)14-17-11-4-2-3-5-12(11)18-14;1-9-7-19-13(15-9)20-8-10-6-12(18)17(16-10)11-4-2-3-5-14-11;18-12-8-10(9-19-11-4-2-1-3-5-11)16-17(12)13-14-6-7-15-13/h3-8,22H,9H2,1-2H3,(H,20,21);1-7,9,20H,8,10H2;1-9,19H,10H2;1-9,18H,10H2;2-7,19H,8H2,1H3,(H,17,18);2-7,16H,8H2,1H3;1-8,16H,9H2,(H,14,15)
InChIKeyAWNMMLRTXJSLAD-UHFFFAOYSA-N
XLogP20.11
TPSA491.83 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds27
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002298.66
LogP ≤ 520.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one (CID 157252813) is 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-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;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one is Cc1cc(C)nc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1.Cc1cnc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)s1.Cc1csc(SCc2cc(=O)n(-c3ccccn3)[nH]2)n1.O=c1cc(CSc2ccccc2)[nH]n1-c1cc(Br)ccn1.O=c1cc(CSc2ccccc2)[nH]n1-c1ncc[nH]1.O=c1cc(CSc2ccccn2)[nH]n1-c1nc2ccccc2s1.O=c1cc(CSc2ncccn2)[nH]n1C1=Nc2ccccc2C1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one?
The InChIKey is AWNMMLRTXJSLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS.C16H13N5OS.C16H12N4OS2.C15H12BrN3OS.C15H13N5OS2.C13H12N4OS2.C13H12N4OS/c1-10-7-11(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;22-15-9-12(10-23-16-17-6-3-7-18-16)20-21(15)14-8-11-4-1-2-5-13(11)19-14;21-15-9-11(10-22-14-7-3-4-8-17-14)19-20(15)16-18-12-5-1-2-6-13(12)23-16;16-11-6-7-17-14(8-11)19-15(20)9-12(18-19)10-21-13-4-2-1-3-5-13;1-9-7-16-15(23-9)22-8-10-6-13(21)20(19-10)14-17-11-4-2-3-5-12(11)18-14;1-9-7-19-13(15-9)20-8-10-6-12(18)17(16-10)11-4-2-3-5-14-11;18-12-8-10(9-19-11-4-2-1-3-5-11)16-17(12)13-14-6-7-15-13/h3-8,22H,9H2,1-2H3,(H,20,21);1-7,9,20H,8,10H2;1-9,19H,10H2;1-9,18H,10H2;2-7,19H,8H2,1H3,(H,17,18);2-7,16H,8H2,1H3;1-8,16H,9H2,(H,14,15).
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one has a molecular weight of 2298.66 g/mol, XLogP of 20.11, 27 rotatable bonds, 10 hydrogen bond donors, and 38 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;2-(1H-benzimidazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;2-(4-bromo-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(1H-imidazol-2-yl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one;2-(3H-indol-2-yl)-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one;5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 157252813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).