2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid

C101H88N22O14S5 — CID 167627744

IUPAC2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCCCOCCCNC(=O)c1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccccc4OCC)c3=O)n2)cc1.O=C(O)c1ccccc1/N=N/c1c(-c2cccnc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O.O=C(O)c1ccccc1/N=N/c1c(C2CCCCC2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O.O=c1c(/N=N/c2cccc(S(=O)(=O)O)c2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C28H32N6O4S.C25H23N5O3S.C24H16N6O3S.C24H17N5O4S2/c1-4-16-37-17-8-15-29-26(35)21-13-11-20(12-14-21)23-18-39-28(30-23)34-27(36)25(19(3)33-34)32-31-22-9-6-7-10-24(22)38-5-2;31-23-22(28-27-19-14-8-7-13-18(19)24(32)33)21(17-11-5-2-6-12-17)29-30(23)25-26-20(15-34-25)16-9-3-1-4-10-16;31-22-21(28-27-18-11-5-4-10-17(18)23(32)33)20(16-9-6-12-25-13-16)29-30(22)24-26-19(14-34-24)15-7-2-1-3-8-15;30-23-22(27-26-18-12-7-13-19(14-18)35(31,32)33)21(17-10-5-2-6-11-17)28-29(23)24-25-20(15-34-24)16-8-3-1-4-9-16/h6-7,9-14,18,33H,4-5,8,15-17H2,1-3H3,(H,29,35);1,3-4,7-10,13-15,17,29H,2,5-6,11-12H2,(H,32,33);1-14,29H,(H,32,33);1-15,28H,(H,31,32,33)/b32-31+;2*28-27+;27-26+
InChIKeyUFINJTSHPOVSFV-NYJOIYEPSA-N
MW1994.29 g/mol
LogP23.49
Rot. Bonds31

About 2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid

2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid (PubChem CID 167627744) has the molecular formula C101H88N22O14S5 and a molecular weight of 1994.29 g/mol. Its IUPAC name is 2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid
PubChem CID167627744
Molecular FormulaC101H88N22O14S5
Molecular Weight1994.29 g/mol
Exact Mass1992.55
IUPAC Name2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCCCOCCCNC(=O)c1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccccc4OCC)c3=O)n2)cc1.O=C(O)c1ccccc1/N=N/c1c(-c2cccnc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O.O=C(O)c1ccccc1/N=N/c1c(C2CCCCC2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O.O=c1c(/N=N/c2cccc(S(=O)(=O)O)c2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C28H32N6O4S.C25H23N5O3S.C24H16N6O3S.C24H17N5O4S2/c1-4-16-37-17-8-15-29-26(35)21-13-11-20(12-14-21)23-18-39-28(30-23)34-27(36)25(19(3)33-34)32-31-22-9-6-7-10-24(22)38-5-2;31-23-22(28-27-19-14-8-7-13-18(19)24(32)33)21(17-11-5-2-6-12-17)29-30(23)25-26-20(15-34-25)16-9-3-1-4-10-16;31-22-21(28-27-18-11-5-4-10-17(18)23(32)33)20(16-9-6-12-25-13-16)29-30(22)24-26-19(14-34-24)15-7-2-1-3-8-15;30-23-22(27-26-18-12-7-13-19(14-18)35(31,32)33)21(17-10-5-2-6-11-17)28-29(23)24-25-20(15-34-24)16-8-3-1-4-9-16/h6-7,9-14,18,33H,4-5,8,15-17H2,1-3H3,(H,29,35);1,3-4,7-10,13-15,17,29H,2,5-6,11-12H2,(H,32,33);1-14,29H,(H,32,33);1-15,28H,(H,31,32,33)/b32-31+;2*28-27+;27-26+
InChIKeyUFINJTSHPOVSFV-NYJOIYEPSA-N
XLogP23.49
TPSA491.02 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds31
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001994.29
LogP ≤ 523.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The IUPAC name of 2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid (CID 167627744) is 2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The canonical SMILES for 2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid is CCCOCCCNC(=O)c1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccccc4OCC)c3=O)n2)cc1.O=C(O)c1ccccc1/N=N/c1c(-c2cccnc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O.O=C(O)c1ccccc1/N=N/c1c(C2CCCCC2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O.O=c1c(/N=N/c2cccc(S(=O)(=O)O)c2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The InChIKey is UFINJTSHPOVSFV-NYJOIYEPSA-N. The full InChI is InChI=1S/C28H32N6O4S.C25H23N5O3S.C24H16N6O3S.C24H17N5O4S2/c1-4-16-37-17-8-15-29-26(35)21-13-11-20(12-14-21)23-18-39-28(30-23)34-27(36)25(19(3)33-34)32-31-22-9-6-7-10-24(22)38-5-2;31-23-22(28-27-19-14-8-7-13-18(19)24(32)33)21(17-11-5-2-6-12-17)29-30(23)25-26-20(15-34-25)16-9-3-1-4-10-16;31-22-21(28-27-18-11-5-4-10-17(18)23(32)33)20(16-9-6-12-25-13-16)29-30(22)24-26-19(14-34-24)15-7-2-1-3-8-15;30-23-22(27-26-18-12-7-13-19(14-18)35(31,32)33)21(17-10-5-2-6-11-17)28-29(23)24-25-20(15-34-24)16-8-3-1-4-9-16/h6-7,9-14,18,33H,4-5,8,15-17H2,1-3H3,(H,29,35);1,3-4,7-10,13-15,17,29H,2,5-6,11-12H2,(H,32,33);1-14,29H,(H,32,33);1-15,28H,(H,31,32,33)/b32-31+;2*28-27+;27-26+.
What are the key properties of 2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid?
2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid has a molecular weight of 1994.29 g/mol, XLogP of 23.49, 31 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclohexyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoic acid;4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(3-propoxypropyl)benzamide;3-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;2-[[3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-5-pyridin-3-yl-1H-pyrazol-4-yl]diazenyl]benzoic acid is sourced from PubChem (CID 167627744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).