[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone

C20H21BrN4OS — CID 91887654

About [4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone

[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 91887654) has the molecular formula C20H21BrN4OS and a molecular weight of 445.39 g/mol. Its IUPAC name is [4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone
• PubChem CID: 91887654
• Molecular Formula: C20H21BrN4OS
• Molecular Weight: 445.39 g/mol
• Exact Mass: 444.06
• IUPAC Name: [4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone
• SMILES: Cc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)[nH]n3)CC2)s1
• InChI: InChI=1S/C20H21BrN4OS/c1-14-3-8-18(27-14)20(26)25-10-2-9-24(11-12-25)19-13-17(22-23-19)15-4-6-16(21)7-5-15/h3-8,13H,2,9-12H2,1H3,(H,22,23)
• InChIKey: YNCYRQPTUZGJPT-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.39
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone?

The IUPAC name of [4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone (CID 91887654) is [4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone.

What is the SMILES notation for [4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone?

The canonical SMILES for [4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)[nH]n3)CC2)s1.

What is the InChIKey of [4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone?

The InChIKey is YNCYRQPTUZGJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4OS/c1-14-3-8-18(27-14)20(26)25-10-2-9-24(11-12-25)19-13-17(22-23-19)15-4-6-16(21)7-5-15/h3-8,13H,2,9-12H2,1H3,(H,22,23).

What are the key properties of [4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone?

[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 445.39 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 91887654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).