methyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H25Cl2N3O3 — CID 3380750

IUPACmethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C28H25Cl2N3O3/c1-16-24(28(35)36-2)25(26-22(31-16)9-6-10-23(26)34)20-15-33(14-18-11-12-19(29)13-21(18)30)32-27(20)17-7-4-3-5-8-17/h3-5,7-8,11-13,15,25,31H,6,9-10,14H2,1-2H3
InChIKeyONSVFZMLFDSCTI-UHFFFAOYSA-N
MW522.43 g/mol
LogP6.05
Rot. Bonds5

About methyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3380750) has the molecular formula C28H25Cl2N3O3 and a molecular weight of 522.43 g/mol. Its IUPAC name is methyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3380750
Molecular FormulaC28H25Cl2N3O3
Molecular Weight522.43 g/mol
Exact Mass521.13
IUPAC Namemethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C28H25Cl2N3O3/c1-16-24(28(35)36-2)25(26-22(31-16)9-6-10-23(26)34)20-15-33(14-18-11-12-19(29)13-21(18)30)32-27(20)17-7-4-3-5-8-17/h3-5,7-8,11-13,15,25,31H,6,9-10,14H2,1-2H3
InChIKeyONSVFZMLFDSCTI-UHFFFAOYSA-N
XLogP6.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.43
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

methyl 4-[1-(4-bromobenzyl)-3-phenyl-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 3469746
ethyl 4-[1-(2,4-dichlorobenzyl)-3-phenyl-1H-pyrazol-4-yl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 4136345
methyl 4-[1-(4-bromobenzyl)-3-phenyl-1H-pyrazol-4-yl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 3631803
Diisopropyl 4-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-YL]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 3678202
Diethyl 4-[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4426966
dimethyl 4-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 988385
diethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 56931582
dimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 56931584
bis(2-methoxyethyl) 4-(3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2873916
Dimethyl 4-[3-(3,4-dichlorophenyl)-1-phenyl-1h-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 129839635
Diethyl 4-[3-(3,4-dichlorophenyl)-1-phenyl-1h-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 129839880
9-[1-(2,4-dichlorobenzyl)-3-phenyl-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 3118215

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3380750) is methyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1.
What is the InChIKey of methyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ONSVFZMLFDSCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O3/c1-16-24(28(35)36-2)25(26-22(31-16)9-6-10-23(26)34)20-15-33(14-18-11-12-19(29)13-21(18)30)32-27(20)17-7-4-3-5-8-17/h3-5,7-8,11-13,15,25,31H,6,9-10,14H2,1-2H3.
What are the key properties of methyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 522.43 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3380750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).