4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride

C141H142BClF3N23O17 — CID 165105753

About 4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride

4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride (PubChem CID 165105753) has the molecular formula C141H142BClF3N23O17 and a molecular weight of 2534.09 g/mol. Its IUPAC name is 4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride
• PubChem CID: 165105753
• Molecular Formula: C141H142BClF3N23O17
• Molecular Weight: 2534.09 g/mol
• Exact Mass: 2532.07
• IUPAC Name: 4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCc2c(n3ncc(Cc4ccccc4)c3[nH]c2=O)C1.CCOC=O.CNC(=O)c1ccc(B(O)O)cc1.COc1ccc(CNN)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(CC(=O)c3ccncc3F)n2)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(N)n2)cc1.Cl.N#CC(C=O)Cc1ccccc1.N#CCCc1ccccc1.O=C(Cc1[nH]ncc1Cc1ccccc1)c1ccncc1F.O=C(O)c1ccncc1F.O=c1[nH]c2c(Cc3ccccc3)cnn2c2cnccc12
• InChI: InChI=1S/C25H22FN3O2.C21H24N4O3.C18H19N3O.C17H14FN3O.C16H12N4O.C10H9NO.C9H9N.C8H10BNO3.C8H12N2O.C6H4FNO2.C3H6O2.ClH/c1-31-21-9-7-19(8-10-21)16-29-17-20(13-18-5-3-2-4-6-18)24(28-29)14-25(30)22-11-12-27-15-23(22)26;1-21(2,3)28-20(27)24-10-9-16-17(13-24)25-18(23-19(16)26)15(12-22-25)11-14-7-5-4-6-8-14;1-22-17-9-7-15(8-10-17)12-21-13-16(18(19)20-21)11-14-5-3-2-4-6-14;18-15-11-19-7-6-14(15)17(22)9-16-13(10-20-21-16)8-12-4-2-1-3-5-12;21-16-13-6-7-17-10-14(13)20-15(19-16)12(9-18-20)8-11-4-2-1-3-5-11;11-7-10(8-12)6-9-4-2-1-3-5-9;10-8-4-7-9-5-2-1-3-6-9;1-10-8(11)6-2-4-7(5-3-6)9(12)13;1-11-8-4-2-7(3-5-8)6-10-9;7-5-3-8-2-1-4(5)6(9)10;1-2-5-3-4;/h2-12,15,17H,13-14,16H2,1H3;4-8,12H,9-11,13H2,1-3H3,(H,23,26);2-10,13H,11-12H2,1H3,(H2,19,20);1-7,10-11H,8-9H2,(H,20,21);1-7,9-10H,8H2,(H,19,21);1-5,8,10H,6H2;1-3,5-6H,4,7H2;2-5,12-13H,1H3,(H,10,11);2-5,10H,6,9H2,1H3;1-3H,(H,9,10);3H,2H2,1H3;1H
• InChIKey: GRASVUZUVJNIIC-UHFFFAOYSA-N
• XLogP: 20.25
• TPSA: 569.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 35
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2534.09
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride?

The IUPAC name of 4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride (CID 165105753) is 4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride.

What is the SMILES notation for 4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride?

The canonical SMILES for 4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride is CC(C)(C)OC(=O)N1CCc2c(n3ncc(Cc4ccccc4)c3[nH]c2=O)C1.CCOC=O.CNC(=O)c1ccc(B(O)O)cc1.COc1ccc(CNN)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(CC(=O)c3ccncc3F)n2)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(N)n2)cc1.Cl.N#CC(C=O)Cc1ccccc1.N#CCCc1ccccc1.O=C(Cc1[nH]ncc1Cc1ccccc1)c1ccncc1F.O=C(O)c1ccncc1F.O=c1[nH]c2c(Cc3ccccc3)cnn2c2cnccc12.

What is the InChIKey of 4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride?

The InChIKey is GRASVUZUVJNIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2.C21H24N4O3.C18H19N3O.C17H14FN3O.C16H12N4O.C10H9NO.C9H9N.C8H10BNO3.C8H12N2O.C6H4FNO2.C3H6O2.ClH/c1-31-21-9-7-19(8-10-21)16-29-17-20(13-18-5-3-2-4-6-18)24(28-29)14-25(30)22-11-12-27-15-23(22)26;1-21(2,3)28-20(27)24-10-9-16-17(13-24)25-18(23-19(16)26)15(12-22-25)11-14-7-5-4-6-8-14;1-22-17-9-7-15(8-10-17)12-21-13-16(18(19)20-21)11-14-5-3-2-4-6-14;18-15-11-19-7-6-14(15)17(22)9-16-13(10-20-21-16)8-12-4-2-1-3-5-12;21-16-13-6-7-17-10-14(13)20-15(19-16)12(9-18-20)8-11-4-2-1-3-5-11;11-7-10(8-12)6-9-4-2-1-3-5-9;10-8-4-7-9-5-2-1-3-6-9;1-10-8(11)6-2-4-7(5-3-6)9(12)13;1-11-8-4-2-7(3-5-8)6-10-9;7-5-3-8-2-1-4(5)6(9)10;1-2-5-3-4;/h2-12,15,17H,13-14,16H2,1H3;4-8,12H,9-11,13H2,1-3H3,(H,23,26);2-10,13H,11-12H2,1H3,(H2,19,20);1-7,10-11H,8-9H2,(H,20,21);1-7,9-10H,8H2,(H,19,21);1-5,8,10H,6H2;1-3,5-6H,4,7H2;2-5,12-13H,1H3,(H,10,11);2-5,10H,6,9H2,1H3;1-3H,(H,9,10);3H,2H2,1H3;1H.

What are the key properties of 4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride?

4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride has a molecular weight of 2534.09 g/mol, XLogP of 20.25, 35 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride is sourced from PubChem (CID 165105753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).