5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one

C27H30N4O5S — CID 46202064

IUPAC5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C27H30N4O5S/c1-27(2)25(19-10-11-21(35-3)22(17-19)36-4)29-31(26(27)32)20-12-15-30(16-13-20)37(33,34)23-9-5-7-18-8-6-14-28-24(18)23/h5-11,14,17,20H,12-13,15-16H2,1-4H3
InChIKeyNOCIFZJBCKWLGO-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.68
Rot. Bonds6

About 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one

5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one (PubChem CID 46202064) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one
PubChem CID46202064
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C27H30N4O5S/c1-27(2)25(19-10-11-21(35-3)22(17-19)36-4)29-31(26(27)32)20-12-15-30(16-13-20)37(33,34)23-9-5-7-18-8-6-14-28-24(18)23/h5-11,14,17,20H,12-13,15-16H2,1-4H3
InChIKeyNOCIFZJBCKWLGO-UHFFFAOYSA-N
XLogP3.68
TPSA101.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one
CID 67364380
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CID 46203370
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1,6-naphthyridine-5-carbonyl)piperidin-4-yl]pyrazol-3-one
CID 46204653
5-(3,4-dimethoxyphenyl)-4,4-diethyl-2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-3-one
CID 67365323
2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one
CID 46205949
2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one
CID 71449885
1-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 25115845
3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4H-pyridazin-6-one
CID 68647684
8-(4-pyrrol-1-ylpiperidin-1-yl)sulfonylquinoline
CID 2809715
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
8-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]sulfonylquinoline
CID 3758703
8-[4-(pyridin-2-ylmethyl)piperidin-1-yl]sulfonylquinoline
CID 99816764

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one (CID 46202064) is 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one is COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)C(=O)C2(C)C)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one?
The InChIKey is NOCIFZJBCKWLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-27(2)25(19-10-11-21(35-3)22(17-19)36-4)29-31(26(27)32)20-12-15-30(16-13-20)37(33,34)23-9-5-7-18-8-6-14-28-24(18)23/h5-11,14,17,20H,12-13,15-16H2,1-4H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one?
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one has a molecular weight of 522.63 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one is sourced from PubChem (CID 46202064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).