[(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

C20H15BrN2O2 — CID 1039127

About [(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

[(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 1039127) has the molecular formula C20H15BrN2O2 and a molecular weight of 395.26 g/mol. Its IUPAC name is [(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
• PubChem CID: 1039127
• Molecular Formula: C20H15BrN2O2
• Molecular Weight: 395.26 g/mol
• Exact Mass: 394.03
• IUPAC Name: [(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
• SMILES: O=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccco1
• InChI: InChI=1S/C20H15BrN2O2/c21-16-10-8-14(9-11-16)17-13-18(19-7-4-12-25-19)23(22-17)20(24)15-5-2-1-3-6-15/h1-12,18H,13H2/t18-/m0/s1
• InChIKey: HUCVGGPQJRDJGY-SFHVURJKSA-N
• XLogP: 5.03
• TPSA: 45.81 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.26
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?

The IUPAC name of [(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 1039127) is [(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

What is the SMILES notation for [(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?

The canonical SMILES for [(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccco1.

What is the InChIKey of [(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?

The InChIKey is HUCVGGPQJRDJGY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H15BrN2O2/c21-16-10-8-14(9-11-16)17-13-18(19-7-4-12-25-19)23(22-17)20(24)15-5-2-1-3-6-15/h1-12,18H,13H2/t18-/m0/s1.

What are the key properties of [(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?

[(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 395.26 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 1039127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).