4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C21H18ClN3O3S — CID 95637367

IUPAC4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc2cc([C@H]3CC(c4ccsc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIInChI=1S/C21H18ClN3O3S/c1-12-2-3-13-9-15(21(22)23-16(13)8-12)18-10-17(14-6-7-29-11-14)24-25(18)19(26)4-5-20(27)28/h2-3,6-9,11,18H,4-5,10H2,1H3,(H,27,28)/t18-/m1/s1
InChIKeyMUDKNNVHOLCUPS-GOSISDBHSA-N
MW427.91 g/mol
LogP4.80
Rot. Bonds5

About 4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 95637367) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID95637367
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc2cc([C@H]3CC(c4ccsc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIInChI=1S/C21H18ClN3O3S/c1-12-2-3-13-9-15(21(22)23-16(13)8-12)18-10-17(14-6-7-29-11-14)24-25(18)19(26)4-5-20(27)28/h2-3,6-9,11,18H,4-5,10H2,1H3,(H,27,28)/t18-/m1/s1
InChIKeyMUDKNNVHOLCUPS-GOSISDBHSA-N
XLogP4.80
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.80
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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Related Compounds

5-[(3S)-3-(2-chloro-7-methylquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 92848135
4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 41039925
4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 96533978
4-[(3R)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99796174
5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 99779640
4-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 71844148
5-[3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3568913
4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid
CID 42649953
4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7392414
4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47087839
6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid
CID 155903578
4-[(3S)-3-(3-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 124888147

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 95637367) is 4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1ccc2cc([C@H]3CC(c4ccsc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1.
What is the InChIKey of 4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is MUDKNNVHOLCUPS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-12-2-3-13-9-15(21(22)23-16(13)8-12)18-10-17(14-6-7-29-11-14)24-25(18)19(26)4-5-20(27)28/h2-3,6-9,11,18H,4-5,10H2,1H3,(H,27,28)/t18-/m1/s1.
What are the key properties of 4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 427.91 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 95637367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).