3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one

C29H20BrN3O3 — CID 137084948

About 3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one

3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one (PubChem CID 137084948) has the molecular formula C29H20BrN3O3 and a molecular weight of 538.40 g/mol. Its IUPAC name is 3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
• PubChem CID: 137084948
• Molecular Formula: C29H20BrN3O3
• Molecular Weight: 538.40 g/mol
• Exact Mass: 537.07
• IUPAC Name: 3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
• SMILES: O=C(c1ccccc1)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccco1
• InChI: InChI=1S/C29H20BrN3O3/c30-20-13-14-22-21(16-20)26(18-8-3-1-4-9-18)27(28(34)31-22)23-17-24(25-12-7-15-36-25)33(32-23)29(35)19-10-5-2-6-11-19/h1-16,24H,17H2,(H,31,34)/t24-/m0/s1
• InChIKey: IIHDMEAZIRXSJY-DEOSSOPVSA-N
• XLogP: 6.54
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.40
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?

The IUPAC name of 3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one (CID 137084948) is 3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one is O=C(c1ccccc1)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccco1.

What is the InChIKey of 3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?

The InChIKey is IIHDMEAZIRXSJY-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H20BrN3O3/c30-20-13-14-22-21(16-20)26(18-8-3-1-4-9-18)27(28(34)31-22)23-17-24(25-12-7-15-36-25)33(32-23)29(35)19-10-5-2-6-11-19/h1-16,24H,17H2,(H,31,34)/t24-/m0/s1.

What are the key properties of 3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?

3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one has a molecular weight of 538.40 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 137084948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).