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

C78H85N15O9S3 — CID 172986523

IUPAC4-[[(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
SMILESC/C(=N\NC(=S)Nc1ccc(C(=O)O)cc1)c1nn(Cc2ccccc2)c(-c2ccc(C(C)(C)C)cc2)c1O.CCn1nc(/C(C)=N/NC(=S)Nc2ccc(C(=O)O)cc2)c(O)c1-c1ccc(C(C)(C)C)cc1.CCn1nc(/C(C)=N/NC(=S)Nc2ccc(C(=O)O)cc2)c(O)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C30H31N5O3S.C25H29N5O3S.C23H25N5O3S/c1-19(32-33-29(39)31-24-16-12-22(13-17-24)28(37)38)25-27(36)26(21-10-14-23(15-11-21)30(2,3)4)35(34-25)18-20-8-6-5-7-9-20;1-6-30-21(16-7-11-18(12-8-16)25(3,4)5)22(31)20(29-30)15(2)27-28-24(34)26-19-13-9-17(10-14-19)23(32)33;1-5-28-20(17-7-6-13(2)14(3)12-17)21(29)19(27-28)15(4)25-26-23(32)24-18-10-8-16(9-11-18)22(30)31/h5-17,36H,18H2,1-4H3,(H,37,38)(H2,31,33,39);7-14,31H,6H2,1-5H3,(H,32,33)(H2,26,28,34);6-12,29H,5H2,1-4H3,(H,30,31)(H2,24,26,32)/b32-19+;27-15+;25-15+
InChIKeyQOJVYBSWGAISFU-FSVHTVHNSA-N
MW1472.83 g/mol
LogP15.29
Rot. Bonds19

About 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

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 (PubChem CID 172986523) has the molecular formula C78H85N15O9S3 and a molecular weight of 1472.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID172986523
Molecular FormulaC78H85N15O9S3
Molecular Weight1472.83 g/mol
Exact Mass1471.58
IUPAC Name4-[[(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
SMILESC/C(=N\NC(=S)Nc1ccc(C(=O)O)cc1)c1nn(Cc2ccccc2)c(-c2ccc(C(C)(C)C)cc2)c1O.CCn1nc(/C(C)=N/NC(=S)Nc2ccc(C(=O)O)cc2)c(O)c1-c1ccc(C(C)(C)C)cc1.CCn1nc(/C(C)=N/NC(=S)Nc2ccc(C(=O)O)cc2)c(O)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C30H31N5O3S.C25H29N5O3S.C23H25N5O3S/c1-19(32-33-29(39)31-24-16-12-22(13-17-24)28(37)38)25-27(36)26(21-10-14-23(15-11-21)30(2,3)4)35(34-25)18-20-8-6-5-7-9-20;1-6-30-21(16-7-11-18(12-8-16)25(3,4)5)22(31)20(29-30)15(2)27-28-24(34)26-19-13-9-17(10-14-19)23(32)33;1-5-28-20(17-7-6-13(2)14(3)12-17)21(29)19(27-28)15(4)25-26-23(32)24-18-10-8-16(9-11-18)22(30)31/h5-17,36H,18H2,1-4H3,(H,37,38)(H2,31,33,39);7-14,31H,6H2,1-5H3,(H,32,33)(H2,26,28,34);6-12,29H,5H2,1-4H3,(H,30,31)(H2,24,26,32)/b32-19+;27-15+;25-15+
InChIKeyQOJVYBSWGAISFU-FSVHTVHNSA-N
XLogP15.29
TPSA335.31 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001472.83
LogP ≤ 515.29
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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=N\NC(=S)Nc1ccc(C(=O)O)cc1)c1nn(Cc2ccccc2)c(-c2ccc(C(C)(C)C)cc2)c1O.CCn1nc(/C(C)=N/NC(=S)Nc2ccc(C(=O)O)cc2)c(O)c1-c1ccc(C(C)(C)C)cc1.CCn1nc(/C(C)=N/NC(=S)Nc2ccc(C(=O)O)cc2)c(O)c1-c1ccc(C)c(C)c1.
What is the InChIKey of 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?
The InChIKey is QOJVYBSWGAISFU-FSVHTVHNSA-N. The full InChI is InChI=1S/C30H31N5O3S.C25H29N5O3S.C23H25N5O3S/c1-19(32-33-29(39)31-24-16-12-22(13-17-24)28(37)38)25-27(36)26(21-10-14-23(15-11-21)30(2,3)4)35(34-25)18-20-8-6-5-7-9-20;1-6-30-21(16-7-11-18(12-8-16)25(3,4)5)22(31)20(29-30)15(2)27-28-24(34)26-19-13-9-17(10-14-19)23(32)33;1-5-28-20(17-7-6-13(2)14(3)12-17)21(29)19(27-28)15(4)25-26-23(32)24-18-10-8-16(9-11-18)22(30)31/h5-17,36H,18H2,1-4H3,(H,37,38)(H2,31,33,39);7-14,31H,6H2,1-5H3,(H,32,33)(H2,26,28,34);6-12,29H,5H2,1-4H3,(H,30,31)(H2,24,26,32)/b32-19+;27-15+;25-15+.
What are the key properties of 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?
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 has a molecular weight of 1472.83 g/mol, XLogP of 15.29, 19 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172986523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).