N-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid

C98H123N21O17S — CID 159270010

IUPACN-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid
SMILESCO.COC(=O)c1ccccc1N1CCNCC1.Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)Nc3ccccc3N)CC2)n1.Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)O)CC2)n1.Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3C3=Nc4ccccc4C3)CC2)n1.Cc1cc(C)n(CC(=O)O)n1.O=C(O)c1ccccc1N1CCNCC1.O=S(=O)(O)O
InChIInChI=1S/C25H27N5O.C24H28N6O2.C18H22N4O3.C12H16N2O2.C11H14N2O2.C7H10N2O2.CH4O.H2O4S/c1-18-15-19(2)30(27-18)17-25(31)29-13-11-28(12-14-29)24-10-6-4-8-21(24)23-16-20-7-3-5-9-22(20)26-23;1-17-15-18(2)30(27-17)16-23(31)29-13-11-28(12-14-29)22-10-6-3-7-19(22)24(32)26-21-9-5-4-8-20(21)25;1-13-11-14(2)22(19-13)12-17(23)21-9-7-20(8-10-21)16-6-4-3-5-15(16)18(24)25;1-16-12(15)10-4-2-3-5-11(10)14-8-6-13-7-9-14;14-11(15)9-3-1-2-4-10(9)13-7-5-12-6-8-13;1-5-3-6(2)9(8-5)4-7(10)11;1-2;1-5(2,3)4/h3-10,15H,11-14,16-17H2,1-2H3;3-10,15H,11-14,16,25H2,1-2H3,(H,26,32);3-6,11H,7-10,12H2,1-2H3,(H,24,25);2-5,13H,6-9H2,1H3;1-4,12H,5-8H2,(H,14,15);3H,4H2,1-2H3,(H,10,11);2H,1H3;(H2,1,2,3,4)
InChIKeyWPDGKHPALTXCBK-UHFFFAOYSA-N
MW1899.26 g/mol
LogP8.97
Rot. Bonds19

About N-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid

N-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid (PubChem CID 159270010) has the molecular formula C98H123N21O17S and a molecular weight of 1899.26 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid.

Molecular Properties

Compound NameN-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid
PubChem CID159270010
Molecular FormulaC98H123N21O17S
Molecular Weight1899.26 g/mol
Exact Mass1897.91
IUPAC NameN-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid
SMILESCO.COC(=O)c1ccccc1N1CCNCC1.Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)Nc3ccccc3N)CC2)n1.Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)O)CC2)n1.Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3C3=Nc4ccccc4C3)CC2)n1.Cc1cc(C)n(CC(=O)O)n1.O=C(O)c1ccccc1N1CCNCC1.O=S(=O)(O)O
InChIInChI=1S/C25H27N5O.C24H28N6O2.C18H22N4O3.C12H16N2O2.C11H14N2O2.C7H10N2O2.CH4O.H2O4S/c1-18-15-19(2)30(27-18)17-25(31)29-13-11-28(12-14-29)24-10-6-4-8-21(24)23-16-20-7-3-5-9-22(20)26-23;1-17-15-18(2)30(27-17)16-23(31)29-13-11-28(12-14-29)22-10-6-3-7-19(22)24(32)26-21-9-5-4-8-20(21)25;1-13-11-14(2)22(19-13)12-17(23)21-9-7-20(8-10-21)16-6-4-3-5-15(16)18(24)25;1-16-12(15)10-4-2-3-5-11(10)14-8-6-13-7-9-14;14-11(15)9-3-1-2-4-10(9)13-7-5-12-6-8-13;1-5-3-6(2)9(8-5)4-7(10)11;1-2;1-5(2,3)4/h3-10,15H,11-14,16-17H2,1-2H3;3-10,15H,11-14,16,25H2,1-2H3,(H,26,32);3-6,11H,7-10,12H2,1-2H3,(H,24,25);2-5,13H,6-9H2,1H3;1-4,12H,5-8H2,(H,14,15);3H,4H2,1-2H3,(H,10,11);2H,1H3;(H2,1,2,3,4)
InChIKeyWPDGKHPALTXCBK-UHFFFAOYSA-N
XLogP8.97
TPSA472.98 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001899.26
LogP ≤ 58.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid with MolForge

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Related Compounds

N-[2-amino-4-(trifluoromethyl)phenyl]-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;tert-butyl 4-[2-[[2-amino-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]piperazin-1-yl]ethanone;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;4-(trifluoromethyl)benzene-1,2-diamine
CID 162228838
2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-pyridin-4-ylbenzamide;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid
CID 157811388
N-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;1-[4-[2-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid
CID 159775560
tert-butyl 4-(2-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-(phenylcarbamoyl)phenyl]piperazine-1-carboxylate;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-phenylbenzamide;bis(2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid);2-piperazin-1-ylbenzoic acid
CID 160078108

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid?
The IUPAC name of N-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid (CID 159270010) is N-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid.
What is the SMILES notation for N-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid?
The canonical SMILES for N-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid is CO.COC(=O)c1ccccc1N1CCNCC1.Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)Nc3ccccc3N)CC2)n1.Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)O)CC2)n1.Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3C3=Nc4ccccc4C3)CC2)n1.Cc1cc(C)n(CC(=O)O)n1.O=C(O)c1ccccc1N1CCNCC1.O=S(=O)(O)O.
What is the InChIKey of N-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid?
The InChIKey is WPDGKHPALTXCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O.C24H28N6O2.C18H22N4O3.C12H16N2O2.C11H14N2O2.C7H10N2O2.CH4O.H2O4S/c1-18-15-19(2)30(27-18)17-25(31)29-13-11-28(12-14-29)24-10-6-4-8-21(24)23-16-20-7-3-5-9-22(20)26-23;1-17-15-18(2)30(27-17)16-23(31)29-13-11-28(12-14-29)22-10-6-3-7-19(22)24(32)26-21-9-5-4-8-20(21)25;1-13-11-14(2)22(19-13)12-17(23)21-9-7-20(8-10-21)16-6-4-3-5-15(16)18(24)25;1-16-12(15)10-4-2-3-5-11(10)14-8-6-13-7-9-14;14-11(15)9-3-1-2-4-10(9)13-7-5-12-6-8-13;1-5-3-6(2)9(8-5)4-7(10)11;1-2;1-5(2,3)4/h3-10,15H,11-14,16-17H2,1-2H3;3-10,15H,11-14,16,25H2,1-2H3,(H,26,32);3-6,11H,7-10,12H2,1-2H3,(H,24,25);2-5,13H,6-9H2,1H3;1-4,12H,5-8H2,(H,14,15);3H,4H2,1-2H3,(H,10,11);2H,1H3;(H2,1,2,3,4).
What are the key properties of N-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid?
N-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid has a molecular weight of 1899.26 g/mol, XLogP of 8.97, 19 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide;2-(3,5-dimethylpyrazol-1-yl)acetic acid;2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzoic acid;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(3H-indol-2-yl)phenyl]piperazin-1-yl]ethanone;methanol;methyl 2-piperazin-1-ylbenzoate;2-piperazin-1-ylbenzoic acid;sulfuric acid is sourced from PubChem (CID 159270010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).