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

C24H18BrN3O3 — CID 3682341

IUPAC3-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
SMILESCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccco1
InChIInChI=1S/C24H18BrN3O3/c1-14(29)28-20(21-8-5-11-31-21)13-19(27-28)23-22(15-6-3-2-4-7-15)17-12-16(25)9-10-18(17)26-24(23)30/h2-12,20H,13H2,1H3,(H,26,30)
InChIKeyGKOJHBVVRMOYJR-UHFFFAOYSA-N
MW476.33 g/mol
LogP5.25
Rot. Bonds3

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

3-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one (PubChem CID 3682341) has the molecular formula C24H18BrN3O3 and a molecular weight of 476.33 g/mol. Its IUPAC name is 3-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
PubChem CID3682341
Molecular FormulaC24H18BrN3O3
Molecular Weight476.33 g/mol
Exact Mass475.05
IUPAC Name3-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
SMILESCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccco1
InChIInChI=1S/C24H18BrN3O3/c1-14(29)28-20(21-8-5-11-31-21)13-19(27-28)23-22(15-6-3-2-4-7-15)17-12-16(25)9-10-18(17)26-24(23)30/h2-12,20H,13H2,1H3,(H,26,30)
InChIKeyGKOJHBVVRMOYJR-UHFFFAOYSA-N
XLogP5.25
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.33
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one (CID 3682341) is 3-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one is CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccco1.
What is the InChIKey of 3-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?
The InChIKey is GKOJHBVVRMOYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O3/c1-14(29)28-20(21-8-5-11-31-21)13-19(27-28)23-22(15-6-3-2-4-7-15)17-12-16(25)9-10-18(17)26-24(23)30/h2-12,20H,13H2,1H3,(H,26,30).
What are the key properties of 3-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?
3-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one has a molecular weight of 476.33 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 3682341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).