3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid;bis(tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-[[[3-amino-2-(4-methylphenyl)imidazole-4-carbonyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;3-[(4-hydroxypiperidin-4-yl)methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-pyrazol-1-ylbutanoic acid

C₁₁₆H₁₆₅N₂₇O₂₂ — CID 158711448

About 3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid;bis(tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-[[[3-amino-2-(4-methylphenyl)imidazole-4-carbonyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;3-[(4-hydroxypiperidin-4-yl)methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-pyrazol-1-ylbutanoic acid

3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid;bis(tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-[[[3-amino-2-(4-methylphenyl)imidazole-4-carbonyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;3-[(4-hydroxypiperidin-4-yl)methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-pyrazol-1-ylbutanoic acid (PubChem CID 158711448) has the molecular formula C₁₁₆H₁₆₅N₂₇O₂₂ and a molecular weight of 2289.76 g/mol. Its IUPAC name is 3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid;bis(tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-[[[3-amino-2-(4-methylphenyl)imidazole-4-carbonyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;3-[(4-hydroxypiperidin-4-yl)methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-pyrazol-1-ylbutanoic acid.

Molecular Properties

• Compound Name: 3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid;bis(tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-[[[3-amino-2-(4-methylphenyl)imidazole-4-carbonyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;3-[(4-hydroxypiperidin-4-yl)methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-pyrazol-1-ylbutanoic acid
• PubChem CID: 158711448
• Molecular Formula: C₁₁₆H₁₆₅N₂₇O₂₂
• Molecular Weight: 2289.76 g/mol
• Exact Mass: 2288.26
• IUPAC Name: 3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid;bis(tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-[[[3-amino-2-(4-methylphenyl)imidazole-4-carbonyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;3-[(4-hydroxypiperidin-4-yl)methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-pyrazol-1-ylbutanoic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(O)(CN)CC1.CC(C)(C)OC(=O)N1CCC(O)(CN)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CO2.CC(CC(=O)O)n1cccn1.Cc1ccc(-c2ncc(C(=O)NCC3(O)CCN(C(=O)OC(C)(C)C)CC3)n2N)cc1.Cc1ccc(-c2ncc(C(=O)O)n2N)cc1.Cc1ccc(-c2ncc3c(=O)n(CC4(O)CCN(C(=O)CC(C)n5cccn5)CC4)cnn23)cc1.Cc1ccc(-c2ncc3c(=O)n(CC4(O)CCNCC4)cnn23)cc1
• InChI: InChI=1S/C25H29N7O3.C22H31N5O4.C18H21N5O2.C11H11N3O2.2C11H22N2O3.C11H19NO3.C7H10N2O2/c1-18-4-6-20(7-5-18)23-26-15-21-24(34)30(17-28-32(21)23)16-25(35)8-12-29(13-9-25)22(33)14-19(2)31-11-3-10-27-31;1-15-5-7-16(8-6-15)18-24-13-17(27(18)23)19(28)25-14-22(30)9-11-26(12-10-22)20(29)31-21(2,3)4;1-13-2-4-14(5-3-13)16-20-10-15-17(24)22(12-21-23(15)16)11-18(25)6-8-19-9-7-18;1-7-2-4-8(5-3-7)10-13-6-9(11(15)16)14(10)12;2*1-10(2,3)16-9(14)13-6-4-11(15,8-12)5-7-13;1-10(2,3)15-9(13)12-6-4-11(5-7-12)8-14-11;1-6(5-7(10)11)9-4-2-3-8-9/h3-7,10-11,15,17,19,35H,8-9,12-14,16H2,1-2H3;5-8,13,30H,9-12,14,23H2,1-4H3,(H,25,28);2-5,10,12,19,25H,6-9,11H2,1H3;2-6H,12H2,1H3,(H,15,16);2*15H,4-8,12H2,1-3H3;4-8H2,1-3H3;2-4,6H,5H2,1H3,(H,10,11)
• InChIKey: IITUOZSWDFMPSB-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 647.62 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 41
• Rotatable Bonds: 20
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2289.76
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid;bis(tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-[[[3-amino-2-(4-methylphenyl)imidazole-4-carbonyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;3-[(4-hydroxypiperidin-4-yl)methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-pyrazol-1-ylbutanoic acid?

The IUPAC name of 3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid;bis(tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-[[[3-amino-2-(4-methylphenyl)imidazole-4-carbonyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;3-[(4-hydroxypiperidin-4-yl)methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-pyrazol-1-ylbutanoic acid (CID 158711448) is 3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid;bis(tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-[[[3-amino-2-(4-methylphenyl)imidazole-4-carbonyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;3-[(4-hydroxypiperidin-4-yl)methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-pyrazol-1-ylbutanoic acid.

What is the SMILES notation for 3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid;bis(tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-[[[3-amino-2-(4-methylphenyl)imidazole-4-carbonyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;3-[(4-hydroxypiperidin-4-yl)methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-pyrazol-1-ylbutanoic acid?

The canonical SMILES for 3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid;bis(tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-[[[3-amino-2-(4-methylphenyl)imidazole-4-carbonyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;3-[(4-hydroxypiperidin-4-yl)methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-pyrazol-1-ylbutanoic acid is CC(C)(C)OC(=O)N1CCC(O)(CN)CC1.CC(C)(C)OC(=O)N1CCC(O)(CN)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CO2.CC(CC(=O)O)n1cccn1.Cc1ccc(-c2ncc(C(=O)NCC3(O)CCN(C(=O)OC(C)(C)C)CC3)n2N)cc1.Cc1ccc(-c2ncc(C(=O)O)n2N)cc1.Cc1ccc(-c2ncc3c(=O)n(CC4(O)CCN(C(=O)CC(C)n5cccn5)CC4)cnn23)cc1.Cc1ccc(-c2ncc3c(=O)n(CC4(O)CCNCC4)cnn23)cc1.

What is the InChIKey of 3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid;bis(tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-[[[3-amino-2-(4-methylphenyl)imidazole-4-carbonyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;3-[(4-hydroxypiperidin-4-yl)methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-pyrazol-1-ylbutanoic acid?

The InChIKey is IITUOZSWDFMPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3.C22H31N5O4.C18H21N5O2.C11H11N3O2.2C11H22N2O3.C11H19NO3.C7H10N2O2/c1-18-4-6-20(7-5-18)23-26-15-21-24(34)30(17-28-32(21)23)16-25(35)8-12-29(13-9-25)22(33)14-19(2)31-11-3-10-27-31;1-15-5-7-16(8-6-15)18-24-13-17(27(18)23)19(28)25-14-22(30)9-11-26(12-10-22)20(29)31-21(2,3)4;1-13-2-4-14(5-3-13)16-20-10-15-17(24)22(12-21-23(15)16)11-18(25)6-8-19-9-7-18;1-7-2-4-8(5-3-7)10-13-6-9(11(15)16)14(10)12;2*1-10(2,3)16-9(14)13-6-4-11(15,8-12)5-7-13;1-10(2,3)15-9(13)12-6-4-11(5-7-12)8-14-11;1-6(5-7(10)11)9-4-2-3-8-9/h3-7,10-11,15,17,19,35H,8-9,12-14,16H2,1-2H3;5-8,13,30H,9-12,14,23H2,1-4H3,(H,25,28);2-5,10,12,19,25H,6-9,11H2,1H3;2-6H,12H2,1H3,(H,15,16);2*15H,4-8,12H2,1-3H3;4-8H2,1-3H3;2-4,6H,5H2,1H3,(H,10,11).

What are the key properties of 3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid;bis(tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-[[[3-amino-2-(4-methylphenyl)imidazole-4-carbonyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;3-[(4-hydroxypiperidin-4-yl)methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-pyrazol-1-ylbutanoic acid?

3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid;bis(tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-[[[3-amino-2-(4-methylphenyl)imidazole-4-carbonyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;3-[(4-hydroxypiperidin-4-yl)methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-pyrazol-1-ylbutanoic acid has a molecular weight of 2289.76 g/mol, XLogP of 10.50, 20 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid;bis(tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-[[[3-amino-2-(4-methylphenyl)imidazole-4-carbonyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;3-[(4-hydroxypiperidin-4-yl)methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methylphenyl)imidazo[5,1-f][1,2,4]triazin-4-one;3-pyrazol-1-ylbutanoic acid is sourced from PubChem (CID 158711448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158711448 — identifiers, structure, computed properties (public domain)

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