1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate

C39H46Br2N6O5 — CID 157240090

About 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate

1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate (PubChem CID 157240090) has the molecular formula C39H46Br2N6O5 and a molecular weight of 838.64 g/mol. Its IUPAC name is 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
• PubChem CID: 157240090
• Molecular Formula: C39H46Br2N6O5
• Molecular Weight: 838.64 g/mol
• Exact Mass: 836.19
• IUPAC Name: 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)Nc2cc(C)n(Cc3cc(Br)ccc3OCC(C)C)n2)cc1.Cc1cc(N)nn1Cc1cc(Br)ccc1OCC(C)C
• InChI: InChI=1S/C24H26BrN3O4.C15H20BrN3O/c1-15(2)14-32-21-10-9-20(25)12-19(21)13-28-16(3)11-22(27-28)26-23(29)17-5-7-18(8-6-17)24(30)31-4;1-10(2)9-20-14-5-4-13(16)7-12(14)8-19-11(3)6-15(17)18-19/h5-12,15H,13-14H2,1-4H3,(H,26,27,29);4-7,10H,8-9H2,1-3H3,(H2,17,18)
• InChIKey: AVCKKTRTSDOACO-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 135.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.64
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate?

The IUPAC name of 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate (CID 157240090) is 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate.

What is the SMILES notation for 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate?

The canonical SMILES for 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2cc(C)n(Cc3cc(Br)ccc3OCC(C)C)n2)cc1.Cc1cc(N)nn1Cc1cc(Br)ccc1OCC(C)C.

What is the InChIKey of 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate?

The InChIKey is AVCKKTRTSDOACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O4.C15H20BrN3O/c1-15(2)14-32-21-10-9-20(25)12-19(21)13-28-16(3)11-22(27-28)26-23(29)17-5-7-18(8-6-17)24(30)31-4;1-10(2)9-20-14-5-4-13(16)7-12(14)8-19-11(3)6-15(17)18-19/h5-12,15H,13-14H2,1-4H3,(H,26,27,29);4-7,10H,8-9H2,1-3H3,(H2,17,18).

What are the key properties of 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate?

1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate has a molecular weight of 838.64 g/mol, XLogP of 8.70, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 157240090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).