4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid

C66H67BrFN15O9S3 — CID 172942396

IUPAC4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
SMILESC/C(=N\NC(=S)Nc1ccc(C(=O)O)cc1)c1nn(C)c(-c2cc(C)cc(C)c2)c1O.C/C(=N\NC(=S)Nc1ccc(C(=O)O)cc1)c1nn(C)c(-c2ccc(CC(C)C)cc2)c1O.C/C(=N\NC(=S)Nc1ccc(C(=O)O)cc1)c1nn(C)c(-c2ccc(F)c(Br)c2)c1O
InChIInChI=1S/C24H27N5O3S.C22H23N5O3S.C20H17BrFN5O3S/c1-14(2)13-16-5-7-17(8-6-16)21-22(30)20(28-29(21)4)15(3)26-27-24(33)25-19-11-9-18(10-12-19)23(31)32;1-12-9-13(2)11-16(10-12)19-20(28)18(26-27(19)4)14(3)24-25-22(31)23-17-7-5-15(6-8-17)21(29)30;1-10(24-25-20(31)23-13-6-3-11(4-7-13)19(29)30)16-18(28)17(27(2)26-16)12-5-8-15(22)14(21)9-12/h5-12,14,30H,13H2,1-4H3,(H,31,32)(H2,25,27,33);5-11,28H,1-4H3,(H,29,30)(H2,23,25,31);3-9,28H,1-2H3,(H,29,30)(H2,23,25,31)/b26-15+;24-14+;24-10+
InChIKeyHPVAAFCCIFLBCS-MWWYPUDUSA-N
MW1409.46 g/mol
LogP12.32
Rot. Bonds17

About 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid

4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid (PubChem CID 172942396) has the molecular formula C66H67BrFN15O9S3 and a molecular weight of 1409.46 g/mol. Its IUPAC name is 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
PubChem CID172942396
Molecular FormulaC66H67BrFN15O9S3
Molecular Weight1409.46 g/mol
Exact Mass1407.36
IUPAC Name4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
SMILESC/C(=N\NC(=S)Nc1ccc(C(=O)O)cc1)c1nn(C)c(-c2cc(C)cc(C)c2)c1O.C/C(=N\NC(=S)Nc1ccc(C(=O)O)cc1)c1nn(C)c(-c2ccc(CC(C)C)cc2)c1O.C/C(=N\NC(=S)Nc1ccc(C(=O)O)cc1)c1nn(C)c(-c2ccc(F)c(Br)c2)c1O
InChIInChI=1S/C24H27N5O3S.C22H23N5O3S.C20H17BrFN5O3S/c1-14(2)13-16-5-7-17(8-6-16)21-22(30)20(28-29(21)4)15(3)26-27-24(33)25-19-11-9-18(10-12-19)23(31)32;1-12-9-13(2)11-16(10-12)19-20(28)18(26-27(19)4)14(3)24-25-22(31)23-17-7-5-15(6-8-17)21(29)30;1-10(24-25-20(31)23-13-6-3-11(4-7-13)19(29)30)16-18(28)17(27(2)26-16)12-5-8-15(22)14(21)9-12/h5-12,14,30H,13H2,1-4H3,(H,31,32)(H2,25,27,33);5-11,28H,1-4H3,(H,29,30)(H2,23,25,31);3-9,28H,1-2H3,(H,29,30)(H2,23,25,31)/b26-15+;24-14+;24-10+
InChIKeyHPVAAFCCIFLBCS-MWWYPUDUSA-N
XLogP12.32
TPSA335.31 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001409.46
LogP ≤ 512.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid with MolForge

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Related Compounds

4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 59693135
1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 162212641
4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 11213740
1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea
CID 89279297
4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 90873279
4-[[(E)-1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(4-tert-butylphenyl)-1-ethyl-4-hydroxypyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,4-dimethylphenyl)-1-ethyl-4-hydroxypyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 172986523
4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
CID 87249869
5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid
CID 59693162
methyl 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-chlorobenzoate
CID 87249864
4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid
CID 118326955
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid;4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid;methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate;methyl 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate
CID 172951992
3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid
CID 87892258

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid (CID 172942396) is 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid is C/C(=N\NC(=S)Nc1ccc(C(=O)O)cc1)c1nn(C)c(-c2cc(C)cc(C)c2)c1O.C/C(=N\NC(=S)Nc1ccc(C(=O)O)cc1)c1nn(C)c(-c2ccc(CC(C)C)cc2)c1O.C/C(=N\NC(=S)Nc1ccc(C(=O)O)cc1)c1nn(C)c(-c2ccc(F)c(Br)c2)c1O.
What is the InChIKey of 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is HPVAAFCCIFLBCS-MWWYPUDUSA-N. The full InChI is InChI=1S/C24H27N5O3S.C22H23N5O3S.C20H17BrFN5O3S/c1-14(2)13-16-5-7-17(8-6-16)21-22(30)20(28-29(21)4)15(3)26-27-24(33)25-19-11-9-18(10-12-19)23(31)32;1-12-9-13(2)11-16(10-12)19-20(28)18(26-27(19)4)14(3)24-25-22(31)23-17-7-5-15(6-8-17)21(29)30;1-10(24-25-20(31)23-13-6-3-11(4-7-13)19(29)30)16-18(28)17(27(2)26-16)12-5-8-15(22)14(21)9-12/h5-12,14,30H,13H2,1-4H3,(H,31,32)(H2,25,27,33);5-11,28H,1-4H3,(H,29,30)(H2,23,25,31);3-9,28H,1-2H3,(H,29,30)(H2,23,25,31)/b26-15+;24-14+;24-10+.
What are the key properties of 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 1409.46 g/mol, XLogP of 12.32, 17 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 172942396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).