4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C20H27BrN4O — CID 56563549

About 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56563549) has the molecular formula C20H27BrN4O and a molecular weight of 419.37 g/mol. Its IUPAC name is 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
• PubChem CID: 56563549
• Molecular Formula: C20H27BrN4O
• Molecular Weight: 419.37 g/mol
• Exact Mass: 418.14
• IUPAC Name: 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
• SMILES: CCC(CNC(=O)c1n[nH]c(C(C)C)c1Br)N1CCc2ccccc2C1
• InChI: InChI=1S/C20H27BrN4O/c1-4-16(25-10-9-14-7-5-6-8-15(14)12-25)11-22-20(26)19-17(21)18(13(2)3)23-24-19/h5-8,13,16H,4,9-12H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: HWZNDEPDFGISDM-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.37
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?

The IUPAC name of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56563549) is 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

What is the SMILES notation for 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?

The canonical SMILES for 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CCC(CNC(=O)c1n[nH]c(C(C)C)c1Br)N1CCc2ccccc2C1.

What is the InChIKey of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?

The InChIKey is HWZNDEPDFGISDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O/c1-4-16(25-10-9-14-7-5-6-8-15(14)12-25)11-22-20(26)19-17(21)18(13(2)3)23-24-19/h5-8,13,16H,4,9-12H2,1-3H3,(H,22,26)(H,23,24).

What are the key properties of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?

4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 419.37 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56563549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).