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

C96H93F3N28O8S7 — CID 159374650

IUPAC2-(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
SMILESCc1cc(C)nc(SCc2[nH]n(-c3cc(C(=O)O)ccn3)c(=O)c2C)n1.Cc1cc(C)nc(SCc2[nH]n(-c3ccccn3)c(=O)c2C)n1.Cc1cc(C)nc(SCc2cc(=O)n(-c3ccc(C(F)(F)F)cn3)[nH]2)n1.Cc1ccc(CSCc2cc(=O)n(-c3ccccn3)[nH]2)cc1.Cc1ccc(SCc2cc(=O)n(-c3ccccn3)[nH]2)nc1.Cc1nnc(SCc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2C)s1
InChIInChI=1S/C17H17N5O3S.C17H17N3OS.C16H14F3N5OS.C16H17N5OS.C15H14N6OS2.C15H14N4OS/c1-9-6-10(2)20-17(19-9)26-8-13-11(3)15(23)22(21-13)14-7-12(16(24)25)4-5-18-14;1-13-5-7-14(8-6-13)11-22-12-15-10-17(21)20(19-15)16-4-2-3-9-18-16;1-9-5-10(2)22-15(21-9)26-8-12-6-14(25)24(23-12)13-4-3-11(7-20-13)16(17,18)19;1-10-8-11(2)19-16(18-10)23-9-13-12(3)15(22)21(20-13)14-6-4-5-7-17-14;1-8-12(7-23-15-19-18-9(2)24-15)20-21(13(8)22)14-16-10-5-3-4-6-11(10)17-14;1-11-5-6-14(17-9-11)21-10-12-8-15(20)19(18-12)13-4-2-3-7-16-13/h4-7,21H,8H2,1-3H3,(H,24,25);2-10,19H,11-12H2,1H3;3-7,23H,8H2,1-2H3;4-8,20H,9H2,1-3H3;3-6,20H,7H2,1-2H3,(H,16,17);2-9,18H,10H2,1H3
InChIKeyLKDROPSYEZFOOJ-UHFFFAOYSA-N
MW2048.45 g/mol
LogP16.77
Rot. Bonds26

About 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

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 (PubChem CID 159374650) has the molecular formula C96H93F3N28O8S7 and a molecular weight of 2048.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID159374650
Molecular FormulaC96H93F3N28O8S7
Molecular Weight2048.45 g/mol
Exact Mass2046.57
IUPAC Name2-(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
SMILESCc1cc(C)nc(SCc2[nH]n(-c3cc(C(=O)O)ccn3)c(=O)c2C)n1.Cc1cc(C)nc(SCc2[nH]n(-c3ccccn3)c(=O)c2C)n1.Cc1cc(C)nc(SCc2cc(=O)n(-c3ccc(C(F)(F)F)cn3)[nH]2)n1.Cc1ccc(CSCc2cc(=O)n(-c3ccccn3)[nH]2)cc1.Cc1ccc(SCc2cc(=O)n(-c3ccccn3)[nH]2)nc1.Cc1nnc(SCc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2C)s1
InChIInChI=1S/C17H17N5O3S.C17H17N3OS.C16H14F3N5OS.C16H17N5OS.C15H14N6OS2.C15H14N4OS/c1-9-6-10(2)20-17(19-9)26-8-13-11(3)15(23)22(21-13)14-7-12(16(24)25)4-5-18-14;1-13-5-7-14(8-6-13)11-22-12-15-10-17(21)20(19-15)16-4-2-3-9-18-16;1-9-5-10(2)22-15(21-9)26-8-12-6-14(25)24(23-12)13-4-3-11(7-20-13)16(17,18)19;1-10-8-11(2)19-16(18-10)23-9-13-12(3)15(22)21(20-13)14-6-4-5-7-17-14;1-8-12(7-23-15-19-18-9(2)24-15)20-21(13(8)22)14-16-10-5-3-4-6-11(10)17-14;1-11-5-6-14(17-9-11)21-10-12-8-15(20)19(18-12)13-4-2-3-7-16-13/h4-7,21H,8H2,1-3H3,(H,24,25);2-10,19H,11-12H2,1H3;3-7,23H,8H2,1-2H3;4-8,20H,9H2,1-3H3;3-6,20H,7H2,1-2H3,(H,16,17);2-9,18H,10H2,1H3
InChIKeyLKDROPSYEZFOOJ-UHFFFAOYSA-N
XLogP16.77
TPSA473.18 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds26
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002048.45
LogP ≤ 516.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)nc(SCc2[nH]n(-c3cc(C(=O)O)ccn3)c(=O)c2C)n1.Cc1cc(C)nc(SCc2[nH]n(-c3ccccn3)c(=O)c2C)n1.Cc1cc(C)nc(SCc2cc(=O)n(-c3ccc(C(F)(F)F)cn3)[nH]2)n1.Cc1ccc(CSCc2cc(=O)n(-c3ccccn3)[nH]2)cc1.Cc1ccc(SCc2cc(=O)n(-c3ccccn3)[nH]2)nc1.Cc1nnc(SCc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2C)s1.
What is the InChIKey of 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?
The InChIKey is LKDROPSYEZFOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S.C17H17N3OS.C16H14F3N5OS.C16H17N5OS.C15H14N6OS2.C15H14N4OS/c1-9-6-10(2)20-17(19-9)26-8-13-11(3)15(23)22(21-13)14-7-12(16(24)25)4-5-18-14;1-13-5-7-14(8-6-13)11-22-12-15-10-17(21)20(19-15)16-4-2-3-9-18-16;1-9-5-10(2)22-15(21-9)26-8-12-6-14(25)24(23-12)13-4-3-11(7-20-13)16(17,18)19;1-10-8-11(2)19-16(18-10)23-9-13-12(3)15(22)21(20-13)14-6-4-5-7-17-14;1-8-12(7-23-15-19-18-9(2)24-15)20-21(13(8)22)14-16-10-5-3-4-6-11(10)17-14;1-11-5-6-14(17-9-11)21-10-12-8-15(20)19(18-12)13-4-2-3-7-16-13/h4-7,21H,8H2,1-3H3,(H,24,25);2-10,19H,11-12H2,1H3;3-7,23H,8H2,1-2H3;4-8,20H,9H2,1-3H3;3-6,20H,7H2,1-2H3,(H,16,17);2-9,18H,10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 2048.45 g/mol, XLogP of 16.77, 26 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159374650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).