methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one

C51H62N10O9 — CID 160542808

About methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one

methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one (PubChem CID 160542808) has the molecular formula C51H62N10O9 and a molecular weight of 959.12 g/mol. Its IUPAC name is methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one.

Molecular Properties

• Compound Name: methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one
• PubChem CID: 160542808
• Molecular Formula: C51H62N10O9
• Molecular Weight: 959.12 g/mol
• Exact Mass: 958.47
• IUPAC Name: methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one
• SMILES: CC(C)Cn1cnc2ccc(-c3cc(=O)[nH][nH]3)cc21.CC(C)Cn1cnc2ccc(C(=O)O)cc21.COC(=O)c1ccc([N+](=O)[O-])c(NCC(C)C)c1.COC(=O)c1ccc2ncn(CC(C)C)c2c1
• InChI: InChI=1S/C14H16N4O.C13H16N2O2.C12H16N2O4.C12H14N2O2/c1-9(2)7-18-8-15-11-4-3-10(5-13(11)18)12-6-14(19)17-16-12;1-9(2)7-15-8-14-11-5-4-10(6-12(11)15)13(16)17-3;1-8(2)7-13-10-6-9(12(15)18-3)4-5-11(10)14(16)17;1-8(2)6-14-7-13-10-4-3-9(12(15)16)5-11(10)14/h3-6,8-9H,7H2,1-2H3,(H2,16,17,19);4-6,8-9H,7H2,1-3H3;4-6,8,13H,7H2,1-3H3;3-5,7-8H,6H2,1-2H3,(H,15,16)
• InChIKey: QXABGPMTXJSMFL-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 247.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.12
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one?

The IUPAC name of methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one (CID 160542808) is methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one.

What is the SMILES notation for methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one?

The canonical SMILES for methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one is CC(C)Cn1cnc2ccc(-c3cc(=O)[nH][nH]3)cc21.CC(C)Cn1cnc2ccc(C(=O)O)cc21.COC(=O)c1ccc([N+](=O)[O-])c(NCC(C)C)c1.COC(=O)c1ccc2ncn(CC(C)C)c2c1.

What is the InChIKey of methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one?

The InChIKey is QXABGPMTXJSMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O.C13H16N2O2.C12H16N2O4.C12H14N2O2/c1-9(2)7-18-8-15-11-4-3-10(5-13(11)18)12-6-14(19)17-16-12;1-9(2)7-15-8-14-11-5-4-10(6-12(11)15)13(16)17-3;1-8(2)7-13-10-6-9(12(15)18-3)4-5-11(10)14(16)17;1-8(2)6-14-7-13-10-4-3-9(12(15)16)5-11(10)14/h3-6,8-9H,7H2,1-2H3,(H2,16,17,19);4-6,8-9H,7H2,1-3H3;4-6,8,13H,7H2,1-3H3;3-5,7-8H,6H2,1-2H3,(H,15,16).

What are the key properties of methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one?

methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one has a molecular weight of 959.12 g/mol, XLogP of 9.69, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 160542808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).