4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C21H18ClN3O4 — CID 3153494

IUPAC4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1cccc2cc(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)c(Cl)nc12
InChIInChI=1S/C21H18ClN3O4/c1-12-4-2-5-13-10-14(21(22)23-20(12)13)16-11-15(17-6-3-9-29-17)24-25(16)18(26)7-8-19(27)28/h2-6,9-10,16H,7-8,11H2,1H3,(H,27,28)
InChIKeyXJDQDRIZVOCAOC-UHFFFAOYSA-N
MW411.85 g/mol
LogP4.33
Rot. Bonds5

About 4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 3153494) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID3153494
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1cccc2cc(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)c(Cl)nc12
InChIInChI=1S/C21H18ClN3O4/c1-12-4-2-5-13-10-14(21(22)23-20(12)13)16-11-15(17-6-3-9-29-17)24-25(16)18(26)7-8-19(27)28/h2-6,9-10,16H,7-8,11H2,1H3,(H,27,28)
InChIKeyXJDQDRIZVOCAOC-UHFFFAOYSA-N
XLogP4.33
TPSA96.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 4589845
4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 92650579
4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97286795
4-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 132587451
1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 7824641
1-[3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4033696
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153482
4-[(3R)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99796174
1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one
CID 99796426
4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47087843
4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99797619
5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 86820229

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 3153494) is 4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1cccc2cc(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)c(Cl)nc12.
What is the InChIKey of 4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is XJDQDRIZVOCAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-12-4-2-5-13-10-14(21(22)23-20(12)13)16-11-15(17-6-3-9-29-17)24-25(16)18(26)7-8-19(27)28/h2-6,9-10,16H,7-8,11H2,1H3,(H,27,28).
What are the key properties of 4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 411.85 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3153494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).