4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C26H20ClN3O5 — CID 3123256

IUPAC4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccco1
InChIInChI=1S/C26H20ClN3O5/c27-16-8-9-18-17(13-16)24(15-5-2-1-3-6-15)25(26(34)28-18)19-14-20(21-7-4-12-35-21)30(29-19)22(31)10-11-23(32)33/h1-9,12-13,20H,10-11,14H2,(H,28,34)(H,32,33)
InChIKeyXQGHSLYQBZDYJO-UHFFFAOYSA-N
MW489.92 g/mol
LogP4.98
Rot. Bonds6

About 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 3123256) has the molecular formula C26H20ClN3O5 and a molecular weight of 489.92 g/mol. Its IUPAC name is 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID3123256
Molecular FormulaC26H20ClN3O5
Molecular Weight489.92 g/mol
Exact Mass489.11
IUPAC Name4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccco1
InChIInChI=1S/C26H20ClN3O5/c27-16-8-9-18-17(13-16)24(15-5-2-1-3-6-15)25(26(34)28-18)19-14-20(21-7-4-12-35-21)30(29-19)22(31)10-11-23(32)33/h1-9,12-13,20H,10-11,14H2,(H,28,34)(H,32,33)
InChIKeyXQGHSLYQBZDYJO-UHFFFAOYSA-N
XLogP4.98
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 3123256) is 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccco1.
What is the InChIKey of 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is XQGHSLYQBZDYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O5/c27-16-8-9-18-17(13-16)24(15-5-2-1-3-6-15)25(26(34)28-18)19-14-20(21-7-4-12-35-21)30(29-19)22(31)10-11-23(32)33/h1-9,12-13,20H,10-11,14H2,(H,28,34)(H,32,33).
What are the key properties of 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 489.92 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3123256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).