3-[(3R)-2-(5-bromofuran-2-carbonyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one

C31H24BrClN4O3 — CID 136899967

About 3-[(3R)-2-(5-bromofuran-2-carbonyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one

3-[(3R)-2-(5-bromofuran-2-carbonyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one (PubChem CID 136899967) has the molecular formula C31H24BrClN4O3 and a molecular weight of 615.92 g/mol. Its IUPAC name is 3-[(3R)-2-(5-bromofuran-2-carbonyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(3R)-2-(5-bromofuran-2-carbonyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
• PubChem CID: 136899967
• Molecular Formula: C31H24BrClN4O3
• Molecular Weight: 615.92 g/mol
• Exact Mass: 614.07
• IUPAC Name: 3-[(3R)-2-(5-bromofuran-2-carbonyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
• SMILES: CN(C)c1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)c2ccc(Br)o2)cc1
• InChI: InChI=1S/C31H24BrClN4O3/c1-36(2)21-11-8-18(9-12-21)25-17-24(35-37(25)31(39)26-14-15-27(32)40-26)29-28(19-6-4-3-5-7-19)22-16-20(33)10-13-23(22)34-30(29)38/h3-16,25H,17H2,1-2H3,(H,34,38)/t25-/m1/s1
• InChIKey: BXYMJPPZBKANIO-RUZDIDTESA-N
• XLogP: 7.26
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.92
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2-(5-bromofuran-2-carbonyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?

The IUPAC name of 3-[(3R)-2-(5-bromofuran-2-carbonyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one (CID 136899967) is 3-[(3R)-2-(5-bromofuran-2-carbonyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(3R)-2-(5-bromofuran-2-carbonyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(3R)-2-(5-bromofuran-2-carbonyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one is CN(C)c1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)c2ccc(Br)o2)cc1.

What is the InChIKey of 3-[(3R)-2-(5-bromofuran-2-carbonyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?

The InChIKey is BXYMJPPZBKANIO-RUZDIDTESA-N. The full InChI is InChI=1S/C31H24BrClN4O3/c1-36(2)21-11-8-18(9-12-21)25-17-24(35-37(25)31(39)26-14-15-27(32)40-26)29-28(19-6-4-3-5-7-19)22-16-20(33)10-13-23(22)34-30(29)38/h3-16,25H,17H2,1-2H3,(H,34,38)/t25-/m1/s1.

What are the key properties of 3-[(3R)-2-(5-bromofuran-2-carbonyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?

3-[(3R)-2-(5-bromofuran-2-carbonyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one has a molecular weight of 615.92 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-2-(5-bromofuran-2-carbonyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136899967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).