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

C28H21N3O4 — CID 135898178

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

3-[(3S)-2-(furan-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one (PubChem CID 135898178) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is 3-[(3S)-2-(furan-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(3S)-2-(furan-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
• PubChem CID: 135898178
• Molecular Formula: C28H21N3O4
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.15
• IUPAC Name: 3-[(3S)-2-(furan-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)c4ccco4)[C@H](c4ccco4)C3)c(-c3ccccc3)c2c1
• InChI: InChI=1S/C28H21N3O4/c1-17-11-12-20-19(15-17)25(18-7-3-2-4-8-18)26(27(32)29-20)21-16-22(23-9-5-13-34-23)31(30-21)28(33)24-10-6-14-35-24/h2-15,22H,16H2,1H3,(H,29,32)/t22-/m0/s1
• InChIKey: MJDVUAMBCGMJRV-QFIPXVFZSA-N
• XLogP: 5.68
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-2-(furan-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one (CID 135898178) is 3-[(3S)-2-(furan-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(3S)-2-(furan-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)c4ccco4)[C@H](c4ccco4)C3)c(-c3ccccc3)c2c1.

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

The InChIKey is MJDVUAMBCGMJRV-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H21N3O4/c1-17-11-12-20-19(15-17)25(18-7-3-2-4-8-18)26(27(32)29-20)21-16-22(23-9-5-13-34-23)31(30-21)28(33)24-10-6-14-35-24/h2-15,22H,16H2,1H3,(H,29,32)/t22-/m0/s1.

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

3-[(3S)-2-(furan-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one has a molecular weight of 463.49 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-2-(furan-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 135898178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).