(5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone

C21H17BrN2O3 — CID 97063978

About (5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone

(5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 97063978) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: (5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 97063978
• Molecular Formula: C21H17BrN2O3
• Molecular Weight: 425.28 g/mol
• Exact Mass: 424.04
• IUPAC Name: (5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
• SMILES: COc1cccc([C@@H]2CC(c3ccccc3)=NN2C(=O)c2ccc(Br)o2)c1
• InChI: InChI=1S/C21H17BrN2O3/c1-26-16-9-5-8-15(12-16)18-13-17(14-6-3-2-4-7-14)23-24(18)21(25)19-10-11-20(22)27-19/h2-12,18H,13H2,1H3/t18-/m0/s1
• InChIKey: SWCCEJXYZGJLKG-SFHVURJKSA-N
• XLogP: 5.04
• TPSA: 55.04 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.28
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?

The IUPAC name of (5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (CID 97063978) is (5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.

What is the SMILES notation for (5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?

The canonical SMILES for (5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is COc1cccc([C@@H]2CC(c3ccccc3)=NN2C(=O)c2ccc(Br)o2)c1.

What is the InChIKey of (5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?

The InChIKey is SWCCEJXYZGJLKG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c1-26-16-9-5-8-15(12-16)18-13-17(14-6-3-2-4-7-14)23-24(18)21(25)19-10-11-20(22)27-19/h2-12,18H,13H2,1H3/t18-/m0/s1.

What are the key properties of (5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?

(5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 425.28 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 97063978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).