methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate

C25H21N3O4S — CID 134852454

IUPACmethyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c3c2CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2-3)cc1
InChIInChI=1S/C25H21N3O4S/c1-16-7-13-19(14-8-16)33(30,31)28-15-21-23(17-9-11-18(12-10-17)25(29)32-2)26-27-24(21)20-5-3-4-6-22(20)28/h3-14H,15H2,1-2H3,(H,26,27)
InChIKeyZRDOQAIZCZWLOA-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.55
Rot. Bonds4

About methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate

methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate (PubChem CID 134852454) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate
PubChem CID134852454
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Namemethyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c3c2CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2-3)cc1
InChIInChI=1S/C25H21N3O4S/c1-16-7-13-19(14-8-16)33(30,31)28-15-21-23(17-9-11-18(12-10-17)25(29)32-2)26-27-24(21)20-5-3-4-6-22(20)28/h3-14H,15H2,1-2H3,(H,26,27)
InChIKeyZRDOQAIZCZWLOA-UHFFFAOYSA-N
XLogP4.55
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate with MolForge

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Related Compounds

5-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-2,4-dihydropyrazolo[4,3-c]quinoline
CID 134852166
5-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 12597587
5-(4-methylphenyl)sulfonyl-2,4-dihydropyrazolo[4,3-c]quinoline-3-carboxylic acid
CID 68974373
ethyl 1-methyl-5-(4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
CID 67505477
methyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate
CID 23628428
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 60534669
1-[12-(4-ethoxyphenyl)-7-(4-methylphenyl)-5-(4-methylphenyl)sulfonyl-6H-benzo[j]phenanthridin-10-yl]ethanone
CID 132607869
methyl 3-(4-methoxybenzoyl)-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-5-carboxylate
CID 102167425
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 26527277

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate (CID 134852454) is methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate is COC(=O)c1ccc(-c2n[nH]c3c2CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2-3)cc1.
What is the InChIKey of methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate?
The InChIKey is ZRDOQAIZCZWLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-16-7-13-19(14-8-16)33(30,31)28-15-21-23(17-9-11-18(12-10-17)25(29)32-2)26-27-24(21)20-5-3-4-6-22(20)28/h3-14H,15H2,1-2H3,(H,26,27).
What are the key properties of methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate?
methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate has a molecular weight of 459.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate is sourced from PubChem (CID 134852454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).