3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid

C53H60N12O7 — CID 163674580

About 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid (PubChem CID 163674580) has the molecular formula C53H60N12O7 and a molecular weight of 977.14 g/mol. Its IUPAC name is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid
• PubChem CID: 163674580
• Molecular Formula: C53H60N12O7
• Molecular Weight: 977.14 g/mol
• Exact Mass: 976.47
• IUPAC Name: 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid
• SMILES: CCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3cnn(C)c3)CC4)ccc21.CCn1nnc2c(C)c(C(CC(=O)OC)c3ccc4c(c3)CNCC4)ccc21.Cn1cc(C(=O)O)cn1
• InChI: InChI=1S/C26H28N6O3.C22H26N4O2.C5H6N2O2/c1-4-32-23-8-7-21(16(2)25(23)28-29-32)22(12-24(33)34)18-6-5-17-9-10-31(15-19(17)11-18)26(35)20-13-27-30(3)14-20;1-4-26-20-8-7-18(14(2)22(20)24-25-26)19(12-21(27)28-3)16-6-5-15-9-10-23-13-17(15)11-16;1-7-3-4(2-6-7)5(8)9/h5-8,11,13-14,22H,4,9-10,12,15H2,1-3H3,(H,33,34);5-8,11,19,23H,4,9-10,12-13H2,1-3H3;2-3H,1H3,(H,8,9)
• InChIKey: JFNVMMBETYLYNT-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 230.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.14
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid?

The IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid (CID 163674580) is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid.

What is the SMILES notation for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid?

The canonical SMILES for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid is CCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3cnn(C)c3)CC4)ccc21.CCn1nnc2c(C)c(C(CC(=O)OC)c3ccc4c(c3)CNCC4)ccc21.Cn1cc(C(=O)O)cn1.

What is the InChIKey of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid?

The InChIKey is JFNVMMBETYLYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3.C22H26N4O2.C5H6N2O2/c1-4-32-23-8-7-21(16(2)25(23)28-29-32)22(12-24(33)34)18-6-5-17-9-10-31(15-19(17)11-18)26(35)20-13-27-30(3)14-20;1-4-26-20-8-7-18(14(2)22(20)24-25-26)19(12-21(27)28-3)16-6-5-15-9-10-23-13-17(15)11-16;1-7-3-4(2-6-7)5(8)9/h5-8,11,13-14,22H,4,9-10,12,15H2,1-3H3,(H,33,34);5-8,11,19,23H,4,9-10,12-13H2,1-3H3;2-3H,1H3,(H,8,9).

What are the key properties of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid?

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid has a molecular weight of 977.14 g/mol, XLogP of 6.52, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 163674580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).